(1S,4R)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-4-(methylsulfonylmethyl)cyclopent-2-ene-1-carboxamide

C17H19ClN4O3S — CID 158240608

IUPAC(1S,4R)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-4-(methylsulfonylmethyl)cyclopent-2-ene-1-carboxamide
SMILESCN(C(=O)[C@@H]1C=C[C@H](CS(C)(=O)=O)C1)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H19ClN4O3S/c1-21(17(23)13-6-5-12(8-13)11-26(2,24)25)15-10-22(20-16(15)18)14-4-3-7-19-9-14/h3-7,9-10,12-13H,8,11H2,1-2H3/t12-,13+/m0/s1
InChIKeyGFMKSUCHQMFMHR-QWHCGFSZSA-N
MW394.88 g/mol
LogP2.12
Rot. Bonds5

About (1S,4R)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-4-(methylsulfonylmethyl)cyclopent-2-ene-1-carboxamide

(1S,4R)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-4-(methylsulfonylmethyl)cyclopent-2-ene-1-carboxamide (PubChem CID 158240608) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is (1S,4R)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-4-(methylsulfonylmethyl)cyclopent-2-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,4R)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-4-(methylsulfonylmethyl)cyclopent-2-ene-1-carboxamide
PubChem CID158240608
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC Name(1S,4R)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-4-(methylsulfonylmethyl)cyclopent-2-ene-1-carboxamide
SMILESCN(C(=O)[C@@H]1C=C[C@H](CS(C)(=O)=O)C1)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H19ClN4O3S/c1-21(17(23)13-6-5-12(8-13)11-26(2,24)25)15-10-22(20-16(15)18)14-4-3-7-19-9-14/h3-7,9-10,12-13H,8,11H2,1-2H3/t12-,13+/m0/s1
InChIKeyGFMKSUCHQMFMHR-QWHCGFSZSA-N
XLogP2.12
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-4-(methylsulfonylmethyl)cyclopent-2-ene-1-carboxamide?
The IUPAC name of (1S,4R)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-4-(methylsulfonylmethyl)cyclopent-2-ene-1-carboxamide (CID 158240608) is (1S,4R)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-4-(methylsulfonylmethyl)cyclopent-2-ene-1-carboxamide.
What is the SMILES notation for (1S,4R)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-4-(methylsulfonylmethyl)cyclopent-2-ene-1-carboxamide?
The canonical SMILES for (1S,4R)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-4-(methylsulfonylmethyl)cyclopent-2-ene-1-carboxamide is CN(C(=O)[C@@H]1C=C[C@H](CS(C)(=O)=O)C1)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of (1S,4R)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-4-(methylsulfonylmethyl)cyclopent-2-ene-1-carboxamide?
The InChIKey is GFMKSUCHQMFMHR-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c1-21(17(23)13-6-5-12(8-13)11-26(2,24)25)15-10-22(20-16(15)18)14-4-3-7-19-9-14/h3-7,9-10,12-13H,8,11H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (1S,4R)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-4-(methylsulfonylmethyl)cyclopent-2-ene-1-carboxamide?
(1S,4R)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-4-(methylsulfonylmethyl)cyclopent-2-ene-1-carboxamide has a molecular weight of 394.88 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-4-(methylsulfonylmethyl)cyclopent-2-ene-1-carboxamide is sourced from PubChem (CID 158240608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).