[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(furan-2-yl)methanone

C16H13ClN2O2S — CID 746389

IUPAC[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(furan-2-yl)methanone
SMILESCc1nn(C(=O)c2ccco2)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O2S/c1-10-15(22-13-7-5-12(17)6-8-13)11(2)19(18-10)16(20)14-4-3-9-21-14/h3-9H,1-2H3
InChIKeyPNWKLDWSDNMLJN-UHFFFAOYSA-N
MW332.81 g/mol
LogP4.59
Rot. Bonds3

About [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(furan-2-yl)methanone

[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(furan-2-yl)methanone (PubChem CID 746389) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(furan-2-yl)methanone
PubChem CID746389
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(furan-2-yl)methanone
SMILESCc1nn(C(=O)c2ccco2)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O2S/c1-10-15(22-13-7-5-12(17)6-8-13)11(2)19(18-10)16(20)14-4-3-9-21-14/h3-9H,1-2H3
InChIKeyPNWKLDWSDNMLJN-UHFFFAOYSA-N
XLogP4.59
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(furan-2-yl)methanone (CID 746389) is [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(furan-2-yl)methanone is Cc1nn(C(=O)c2ccco2)c(C)c1Sc1ccc(Cl)cc1.
What is the InChIKey of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(furan-2-yl)methanone?
The InChIKey is PNWKLDWSDNMLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c1-10-15(22-13-7-5-12(17)6-8-13)11(2)19(18-10)16(20)14-4-3-9-21-14/h3-9H,1-2H3.
What are the key properties of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(furan-2-yl)methanone?
[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(furan-2-yl)methanone has a molecular weight of 332.81 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 746389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).