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Chemical ID: 5986043

COc1ccc(c(c1)OC)c2cc(n(n2)c3ccc(cc3)F)C(=O)NCc4ccco4

Chemical ID:

5986043

Name [?]:

5-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)-N-(2-furylmethyl)pyrazole-3-carboxamide

SMILES [?]:

COc1ccc(c(c1)OC)c2cc(n(n2)c3ccc(cc3)F)C(=O)NCc4ccco4

InChi [?]:

InChI=1/C23H20FN3O4/c1-29-17-9-10-19(22(12-17)30-2)20-13-21(23(28)25-14-18-4-3-11-31-18)27(26-20)16-7-5-15(24)6-8-16/h3-13H,14H2,1-2H3,(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,10,29,28,18,20,17,21,4,5,30,8,12,26,19,16,3,27,6,11,13,7,23,22,25,15,14,24,2,9,31/E:(5,6)(7,8)/rA:31nCOCCCCCCOCCCCNNCCCCCCFCONCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s13;d11s14;s14;s16;d17;s18;d19;d16s20;s19;s13;d23;s23;s25;s26;d27;s28;d29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀FN₃O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	8.35309
Area:	642.383
Solvation:	-7.7065
Coulombic:	-50.9012

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	421.421
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.84
LogP (Chemaxon):	3.11

Name Annotations

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

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