[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-pyridin-3-ylmethanone

C17H14ClN3OS — CID 746391

IUPAC[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-pyridin-3-ylmethanone
SMILESCc1nn(C(=O)c2cccnc2)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3OS/c1-11-16(23-15-7-5-14(18)6-8-15)12(2)21(20-11)17(22)13-4-3-9-19-10-13/h3-10H,1-2H3
InChIKeyNQGMXAIUKQTWNP-UHFFFAOYSA-N
MW343.84 g/mol
LogP4.39
Rot. Bonds3

About [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-pyridin-3-ylmethanone

[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-pyridin-3-ylmethanone (PubChem CID 746391) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-pyridin-3-ylmethanone
PubChem CID746391
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC Name[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-pyridin-3-ylmethanone
SMILESCc1nn(C(=O)c2cccnc2)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3OS/c1-11-16(23-15-7-5-14(18)6-8-15)12(2)21(20-11)17(22)13-4-3-9-19-10-13/h3-10H,1-2H3
InChIKeyNQGMXAIUKQTWNP-UHFFFAOYSA-N
XLogP4.39
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 54.39
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]-pyridin-3-ylmethanone?
The IUPAC name of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-pyridin-3-ylmethanone (CID 746391) is [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-pyridin-3-ylmethanone is Cc1nn(C(=O)c2cccnc2)c(C)c1Sc1ccc(Cl)cc1.
What is the InChIKey of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-pyridin-3-ylmethanone?
The InChIKey is NQGMXAIUKQTWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c1-11-16(23-15-7-5-14(18)6-8-15)12(2)21(20-11)17(22)13-4-3-9-19-10-13/h3-10H,1-2H3.
What are the key properties of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-pyridin-3-ylmethanone?
[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-pyridin-3-ylmethanone has a molecular weight of 343.84 g/mol, XLogP of 4.39, 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]-pyridin-3-ylmethanone is sourced from PubChem (CID 746391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).