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Chemical ID: 7169518

Cc1c(cnn1C)CNC(=O)CCn2c(c(cn2)[N+](=O)[O-])C

Chemical ID:

7169518

Name [?]:

N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(5-methyl-4-nitro-pyrazol-1-yl)-propanamide

SMILES [?]:

Cc1c(cnn1C)CNC(=O)CCn2c(c(cn2)[N+](=O)[O-])C

InChi [?]:

InChI=1/C13H18N6O3/c1-9-11(7-15-17(9)3)6-14-13(20)4-5-18-10(2)12(8-16-18)19(21)22/h7-8H,4-6H2,1-3H3,(H,14,20)

InChi Info:

AuxInfo=1/1/N:1,22,7,12,13,8,4,17,2,15,3,16,10,9,5,18,6,14,19,11,20,21/E:(21,22)/CRV:19.5/rA:22nCCCCNNCCNCOCCNCCCNN+OO-C/rB:s1;d2;s3;d4;s2s5;s6;s3;s8;s9;d10;s10;s12;s13;s14;d15;s16;s14d17;s16;d19;s19;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₈N₆O₃
All Atoms:	40
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	4.57431
Area:	529.193
Solvation:	-8.65551
Coulombic:	-39.2574

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	306.321
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	0.7
LogP (Chemaxon):	-0.54

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value