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Chemical ID: 3971053

CCCc1c(c(nn1c2ccc(cc2)F)c3cccc(c3)[N+](=O)[O-])C(=O)O

Chemical ID:

3971053

Name [?]:

1-(4-fluorophenyl)-3-(3-nitrophenyl)-5-propyl-pyrazole-4-carboxylic acid

SMILES [?]:

CCCc1c(c(nn1c2ccc(cc2)F)c3cccc(c3)[N+](=O)[O-])C(=O)O

InChi [?]:

InChI=1/C19H16FN3O4/c1-2-4-16-17(19(24)25)18(12-5-3-6-15(11-12)23(26)27)21-22(16)14-9-7-13(20)8-10-14/h3,5-11H,2,4H2,1H3,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,2,18,3,17,19,11,13,10,14,21,16,12,9,20,4,5,6,25,15,7,8,22,26,27,23,24/E:(7,8)(9,10)(24,25)(26,27)/CRV:23.5/rA:27nCCCCCCNNCCCCCCFCCCCCCN+OO-COO/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s9;d10;s11;d12;d9s13;s12;s6;s16;d17;s18;d19;d16s20;s20;d22;s22;s5;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₆FN₃O₄
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	5.4438
Area:	569.892
Solvation:	-8.8035
Coulombic:	-48.0649

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	369.347
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.54
LogP (Chemaxon):	4.57

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