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Chemical ID: 3987474

Chemical ID:

3987474

Name [?]:

1-(3-chlorophenyl)-5-methyl-3-(2-methylsulfanylpropyl)pyrazole-4-carboxylic acid

SMILES [?]:

Cc1c(c(nn1c2cccc(c2)Cl)CC(C)SC)C(=O)O

InChi [?]:

InChI=1/C15H17ClN2O2S/c1-9(21-3)7-13-14(15(19)20)10(2)18(17-13)12-6-4-5-11(16)8-12/h4-6,8-9H,7H2,1-3H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:16,1,18,9,10,8,14,12,15,2,11,7,4,3,19,13,5,6,20,21,17/E:(19,20)/rA:21cCCCCNNCCCCCCClCCCSCCOO/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s11;s4;s14;s15;s15;s17;s3;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₇ClN₂O₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	10.3348
Area:	524.811
Solvation:	-2.78548
Coulombic:	-33.1453

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	324.826
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.86
LogP (Chemaxon):	3.41

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value