2-methyl-N-[4-(1H-pyrazol-5-yl)phenyl]thiolane-2-carboxamide

C15H17N3OS — CID 80979717

IUPAC2-methyl-N-[4-(1H-pyrazol-5-yl)phenyl]thiolane-2-carboxamide
SMILESCC1(C(=O)Nc2ccc(-c3ccn[nH]3)cc2)CCCS1
InChIInChI=1S/C15H17N3OS/c1-15(8-2-10-20-15)14(19)17-12-5-3-11(4-6-12)13-7-9-16-18-13/h3-7,9H,2,8,10H2,1H3,(H,16,18)(H,17,19)
InChIKeyNPIIMECFJMLBMW-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.30
Rot. Bonds3

About 2-methyl-N-[4-(1H-pyrazol-5-yl)phenyl]thiolane-2-carboxamide

2-methyl-N-[4-(1H-pyrazol-5-yl)phenyl]thiolane-2-carboxamide (PubChem CID 80979717) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-methyl-N-[4-(1H-pyrazol-5-yl)phenyl]thiolane-2-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[4-(1H-pyrazol-5-yl)phenyl]thiolane-2-carboxamide
PubChem CID80979717
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-methyl-N-[4-(1H-pyrazol-5-yl)phenyl]thiolane-2-carboxamide
SMILESCC1(C(=O)Nc2ccc(-c3ccn[nH]3)cc2)CCCS1
InChIInChI=1S/C15H17N3OS/c1-15(8-2-10-20-15)14(19)17-12-5-3-11(4-6-12)13-7-9-16-18-13/h3-7,9H,2,8,10H2,1H3,(H,16,18)(H,17,19)
InChIKeyNPIIMECFJMLBMW-UHFFFAOYSA-N
XLogP3.30
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(1H-pyrazol-5-yl)phenyl]thiolane-2-carboxamide?
The IUPAC name of 2-methyl-N-[4-(1H-pyrazol-5-yl)phenyl]thiolane-2-carboxamide (CID 80979717) is 2-methyl-N-[4-(1H-pyrazol-5-yl)phenyl]thiolane-2-carboxamide.
What is the SMILES notation for 2-methyl-N-[4-(1H-pyrazol-5-yl)phenyl]thiolane-2-carboxamide?
The canonical SMILES for 2-methyl-N-[4-(1H-pyrazol-5-yl)phenyl]thiolane-2-carboxamide is CC1(C(=O)Nc2ccc(-c3ccn[nH]3)cc2)CCCS1.
What is the InChIKey of 2-methyl-N-[4-(1H-pyrazol-5-yl)phenyl]thiolane-2-carboxamide?
The InChIKey is NPIIMECFJMLBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-15(8-2-10-20-15)14(19)17-12-5-3-11(4-6-12)13-7-9-16-18-13/h3-7,9H,2,8,10H2,1H3,(H,16,18)(H,17,19).
What are the key properties of 2-methyl-N-[4-(1H-pyrazol-5-yl)phenyl]thiolane-2-carboxamide?
2-methyl-N-[4-(1H-pyrazol-5-yl)phenyl]thiolane-2-carboxamide has a molecular weight of 287.39 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(1H-pyrazol-5-yl)phenyl]thiolane-2-carboxamide is sourced from PubChem (CID 80979717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).