ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7149150

Cc1cc(nn1CCC(=O)NNC(=O)CCn2c(c(c(n2)C)[N+](=O)[O-])C)C(F)(F)F

Chemical ID:

7149150

Name [?]:

N'-[3-(3,5-dimethyl-4-nitro-pyrazol-1-yl)propanoyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propanehydrazide

SMILES [?]:

Cc1cc(nn1CCC(=O)NNC(=O)CCn2c(c(c(n2)C)[N+](=O)[O-])C)C(F)(F)F

InChi [?]:

InChI=1/C16H20F3N7O4/c1-9-8-12(16(17,18)19)23-24(9)6-4-13(27)20-21-14(28)5-7-25-11(3)15(26(29)30)10(2)22-25/h8H,4-7H2,1-3H3,(H,20,27)(H,21,28)

InChi Info:

AuxInfo=1/1/N:1,22,26,8,15,7,16,3,2,20,18,4,9,13,19,27,28,29,30,11,12,21,5,6,17,23,10,14,24,25/E:(17,18,19)(29,30)/CRV:26.5/rA:30nCCCCNNCCCONNCOCCNCCCNCN+OO-CCFFF/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s11;s12;d13;s13;s15;s16;s17;d18;s19;s17d20;s20;s19;d23;s23;s18;s4;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₀F₃N₇O₄
All Atoms:	50
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.78772
Area:	669.564
Solvation:	-9.95139
Coulombic:	-73.5137

Bond Count [?]

All:	31
Single:	24
Double:	7
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	431.37
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	1.58
LogP (Chemaxon):	0.44

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value