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Chemical ID: 7444144

Chemical ID:

7444144

Name [?]:

3,5-dimethyl-1-(m-tolylmethyl)-4-nitro-pyrazole

SMILES [?]:

Cc1cccc(c1)Cn2c(c(c(n2)C)[N+](=O)[O-])C

InChi [?]:

InChI=1/C13H15N3O2/c1-9-5-4-6-12(7-9)8-15-11(3)13(16(17)18)10(2)14-15/h4-7H,8H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,14,18,4,3,5,7,8,2,12,10,6,11,13,9,15,16,17/E:(17,18)/CRV:16.5/rA:18nCCCCCCCCNCCCNCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;s9d12;s12;s11;d15;s15;s10;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅N₃O₂
All Atoms:	33
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	4.74906
Area:	435.704
Solvation:	-6.14355
Coulombic:	-19.4973

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	245.277
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.22
LogP (Chemaxon):	2.7

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