2-[[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]sulfanyl]-N,N-dimethylacetamide

C18H17ClN4OS — CID 22944119

IUPAC2-[[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)c1-c1ccncc1
InChIInChI=1S/C18H17ClN4OS/c1-23(2)15(24)11-25-18-16(12-7-9-20-10-8-12)17(21-22-18)13-3-5-14(19)6-4-13/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyKUTCXTUUMGOJFL-UHFFFAOYSA-N
MW372.88 g/mol
LogP3.97
Rot. Bonds5

About 2-[[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]sulfanyl]-N,N-dimethylacetamide

2-[[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]sulfanyl]-N,N-dimethylacetamide (PubChem CID 22944119) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]sulfanyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]sulfanyl]-N,N-dimethylacetamide
PubChem CID22944119
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC Name2-[[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)c1-c1ccncc1
InChIInChI=1S/C18H17ClN4OS/c1-23(2)15(24)11-25-18-16(12-7-9-20-10-8-12)17(21-22-18)13-3-5-14(19)6-4-13/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyKUTCXTUUMGOJFL-UHFFFAOYSA-N
XLogP3.97
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]sulfanyl]-N,N-dimethylacetamide (CID 22944119) is 2-[[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]sulfanyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]sulfanyl]-N,N-dimethylacetamide is CN(C)C(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)c1-c1ccncc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The InChIKey is KUTCXTUUMGOJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c1-23(2)15(24)11-25-18-16(12-7-9-20-10-8-12)17(21-22-18)13-3-5-14(19)6-4-13/h3-10H,11H2,1-2H3,(H,21,22).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
2-[[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]sulfanyl]-N,N-dimethylacetamide has a molecular weight of 372.88 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]sulfanyl]-N,N-dimethylacetamide is sourced from PubChem (CID 22944119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).