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Chemical ID: 5986729

CCCN(CCC)C(=O)c1cc(nn1c2ccc(cc2)[N+](=O)[O-])c3ccccc3F

Chemical ID:

5986729

Name [?]:

5-(2-fluorophenyl)-2-(4-nitrophenyl)-N,N-dipropyl-pyrazole-3-carboxamide

SMILES [?]:

CCCN(CCC)C(=O)c1cc(nn1c2ccc(cc2)[N+](=O)[O-])c3ccccc3F

InChi [?]:

InChI=1/C22H23FN4O3/c1-3-13-25(14-4-2)22(28)21-15-20(18-7-5-6-8-19(18)23)24-26(21)16-9-11-17(12-10-16)27(29)30/h5-12,15H,3-4,13-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,7,2,6,26,27,25,28,16,20,17,19,3,5,11,15,18,24,29,12,10,8,30,13,4,14,21,9,22,23/E:(1,2)(3,4)(9,10)(11,12)(13,14)(29,30)/CRV:27.5/rA:30nCCCNCCCCOCCCNNCCCCCCN+OO-CCCCCCF/rB:s1;s2;s3;s4;s5;s6;s4;d8;s8;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s12;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃FN₄O₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.81366
Area:	617.599
Solvation:	-8.62632
Coulombic:	-39.6729

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	410.442
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.07
LogP (Chemaxon):	4.71

Name Annotations

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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