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Chemical ID: 5982249

Chemical ID:

5982249

Name [?]:

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

SMILES [?]:

CCCCNC(=O)c1cc(nn1c2ccccc2)c3ccc(cc3)OC

InChi [?]:

InChI=1/C21H23N3O2/c1-3-4-14-22-21(25)20-15-19(16-10-12-18(26-2)13-11-16)23-24(20)17-8-6-5-7-9-17/h5-13,15H,3-4,14H2,1-2H3,(H,22,25)

InChi Info:

AuxInfo=1/1/N:1,26,2,3,16,15,17,14,18,20,24,21,23,4,9,19,13,22,10,8,6,5,11,12,7,25/E:(6,7)(8,9)(10,11)(12,13)/rA:26nCCCCNCOCCCNNCCCCCCCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s10;s19;d20;s21;d22;d19s23;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃N₃O₂
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8574
Area:	593.971
Solvation:	-3.99189
Coulombic:	-36.542

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	349.426
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.7
LogP (Chemaxon):	3.7

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