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Chemical ID: 5981870

CCCCNC(=O)c1cc(nn1c2ccccc2)c3ccc(c(c3)C)C

Chemical ID:

5981870

Name [?]:

N-butyl-5-(3,4-dimethylphenyl)-2-phenyl-pyrazole-3-carboxamide

SMILES [?]:

CCCCNC(=O)c1cc(nn1c2ccccc2)c3ccc(c(c3)C)C

InChi [?]:

InChI=1/C22H25N3O/c1-4-5-13-23-22(26)21-15-20(18-12-11-16(2)17(3)14-18)24-25(21)19-9-7-6-8-10-19/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,26,25,2,3,16,15,17,14,18,21,20,4,24,9,22,23,19,13,10,8,6,5,11,12,7/E:(7,8)(9,10)/rA:26nCCCCNCOCCCNNCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s10;s19;d20;s21;d22;d19s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅N₃O
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2943
Area:	599.982
Solvation:	-2.70521
Coulombic:	-29.9044

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	347.454
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.66
LogP (Chemaxon):	4.89

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