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Chemical ID: 5981755

COc1ccc(cc1)n2c(cc(n2)c3ccccc3F)C(=O)NCCc4ccccc4

Chemical ID:

5981755

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)n2c(cc(n2)c3ccccc3F)C(=O)NCCc4ccccc4

InChi [?]:

InChI=1/C25H22FN3O2/c1-31-20-13-11-19(12-14-20)29-24(17-23(28-29)21-9-5-6-10-22(21)26)25(30)27-16-15-18-7-3-2-4-8-18/h2-14,17H,15-16H2,1H3,(H,27,30)

InChi Info:

AuxInfo=1/1/N:1,29,28,30,16,17,27,31,15,18,5,7,4,8,25,24,11,26,6,3,14,19,12,10,21,20,23,13,9,22,2/E:(3,4)(7,8)(11,12)(13,14)/rA:31nCOCCCCCCNCCCNCCCCCCFCONCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s19;s10;d21;s21;s23;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂FN₃O₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6917
Area:	656.224
Solvation:	-5.7139
Coulombic:	-39.9472

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	415.46
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.38
LogP (Chemaxon):	4.66

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