S-pyridin-2-yl 1-(4-chlorophenyl)-5-propylpyrazole-4-carbothioate

C18H16ClN3OS — CID 2808039

IUPACS-pyridin-2-yl 1-(4-chlorophenyl)-5-propylpyrazole-4-carbothioate
SMILESCCCc1c(C(=O)Sc2ccccn2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3OS/c1-2-5-16-15(18(23)24-17-6-3-4-11-20-17)12-21-22(16)14-9-7-13(19)8-10-14/h3-4,6-12H,2,5H2,1H3
InChIKeyHPTPCHXBSPTQRG-UHFFFAOYSA-N
MW357.87 g/mol
LogP4.81
Rot. Bonds5

About S-pyridin-2-yl 1-(4-chlorophenyl)-5-propylpyrazole-4-carbothioate

S-pyridin-2-yl 1-(4-chlorophenyl)-5-propylpyrazole-4-carbothioate (PubChem CID 2808039) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is S-pyridin-2-yl 1-(4-chlorophenyl)-5-propylpyrazole-4-carbothioate.

Molecular Properties

Compound NameS-pyridin-2-yl 1-(4-chlorophenyl)-5-propylpyrazole-4-carbothioate
PubChem CID2808039
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC NameS-pyridin-2-yl 1-(4-chlorophenyl)-5-propylpyrazole-4-carbothioate
SMILESCCCc1c(C(=O)Sc2ccccn2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3OS/c1-2-5-16-15(18(23)24-17-6-3-4-11-20-17)12-21-22(16)14-9-7-13(19)8-10-14/h3-4,6-12H,2,5H2,1H3
InChIKeyHPTPCHXBSPTQRG-UHFFFAOYSA-N
XLogP4.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-5-methyl-N-[1-(6-methylsulfonyl-3-pyridinyl)butyl]pyrazole-4-carboxamide
CID 44480348
1-(4-chloro-phenyl)-5-methyl-1H-pyrazole-4-carboxylic acid [1-(5-methanesulfonyl-pyridin-3-yl)-butyl]-amide
CID 44480600
3-{[3,5-dimethyl-4-(phenylthio)-1H-pyrazol-1-yl]carbonyl}pyridine
CID 723038
1-[1-(4-Chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one
CID 3498370
N-(4-chlorophenyl)-4-methyl-2-(3-pyridinyl)-1,3-thiazole-5-carboxamide
CID 1483715
S-pyridin-2-yl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate
CID 2807995
1-(4-chlorophenyl)-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 40636824
1-(3,4-dichlorophenyl)-5-methyl-N-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrazole-4-carboxamide
CID 155522863
1-Nicotinoyl-4-[(4-chlorophenyl)thio]-3,5-dimethyl-1h-pyrazole
CID 746391
1-(4-chlorophenyl)-5-propyl-N-(2-pyridin-2-ylethyl)pyrazole-4-carboxamide
CID 2808095
S-(4-chlorophenyl) 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbothioate
CID 2808036
(4-Chlorophenyl)-[3,5-dimethyl-4-[5-(trifluoromethyl)pyridin-2-yl]sulfanylpyrazol-1-yl]methanone
CID 2745229

Frequently Asked Questions

What is the IUPAC name of S-pyridin-2-yl 1-(4-chlorophenyl)-5-propylpyrazole-4-carbothioate?
The IUPAC name of S-pyridin-2-yl 1-(4-chlorophenyl)-5-propylpyrazole-4-carbothioate (CID 2808039) is S-pyridin-2-yl 1-(4-chlorophenyl)-5-propylpyrazole-4-carbothioate.
What is the SMILES notation for S-pyridin-2-yl 1-(4-chlorophenyl)-5-propylpyrazole-4-carbothioate?
The canonical SMILES for S-pyridin-2-yl 1-(4-chlorophenyl)-5-propylpyrazole-4-carbothioate is CCCc1c(C(=O)Sc2ccccn2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of S-pyridin-2-yl 1-(4-chlorophenyl)-5-propylpyrazole-4-carbothioate?
The InChIKey is HPTPCHXBSPTQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c1-2-5-16-15(18(23)24-17-6-3-4-11-20-17)12-21-22(16)14-9-7-13(19)8-10-14/h3-4,6-12H,2,5H2,1H3.
What are the key properties of S-pyridin-2-yl 1-(4-chlorophenyl)-5-propylpyrazole-4-carbothioate?
S-pyridin-2-yl 1-(4-chlorophenyl)-5-propylpyrazole-4-carbothioate has a molecular weight of 357.87 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyridin-2-yl 1-(4-chlorophenyl)-5-propylpyrazole-4-carbothioate is sourced from PubChem (CID 2808039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).