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Chemical ID: 5982175

COc1ccc(cc1)n2c(cc(n2)c3ccc(cc3)F)C(=O)NCc4cccnc4

Chemical ID:

5982175

Name [?]:

5-(4-fluorophenyl)-2-(4-methoxyphenyl)-N-(3-pyridylmethyl)pyrazole-3-carboxamide

SMILES [?]:

COc1ccc(cc1)n2c(cc(n2)c3ccc(cc3)F)C(=O)NCc4cccnc4

InChi [?]:

InChI=1/C23H19FN4O2/c1-30-20-10-8-19(9-11-20)28-22(23(29)26-15-16-3-2-12-25-14-16)13-21(27-28)17-4-6-18(24)7-5-17/h2-14H,15H2,1H3,(H,26,29)

InChi Info:

AuxInfo=1/1/N:1,27,26,15,19,16,18,5,7,4,8,28,11,30,24,25,14,17,6,3,12,10,21,20,29,23,13,9,22,2/E:(4,5)(6,7)(8,9)(10,11)/rA:30nCOCCCCCCNCCCNCCCCCCFCONCCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s17;s10;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉FN₄O₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0712
Area:	631.222
Solvation:	-5.70932
Coulombic:	-43.1745

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	402.421
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.97
LogP (Chemaxon):	3.1

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value