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Chemical ID: 4163130

Chemical ID:

4163130

Name [?]:

3,5-dimethyl-1-phenyl-pyrazole-4-carbaldehyde

SMILES [?]:

Cc1c(c(n(n1)c2ccccc2)C)C=O

InChi [?]:

InChI=1/C12H12N2O/c1-9-12(8-15)10(2)14(13-9)11-6-4-3-5-7-11/h3-8H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,13,10,9,11,8,12,14,2,4,7,3,6,5,15/E:(4,5)(6,7)/rA:15nCCCCNNCCCCCCCCO/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;s3;d14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂N₂O
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	6.53645
Area:	375.22
Solvation:	-2.84405
Coulombic:	-11.4199

Bond Count [?]

All:	16
Single:	10
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	200.237
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	2.16
LogP (Chemaxon):	1.86

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value