2-(3-cyclopropyl-4-methylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-3-[(1S)-3-oxocyclopentyl]prop-2-enamide

C22H25N3O4S — CID 91508944

IUPAC2-(3-cyclopropyl-4-methylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-3-[(1S)-3-oxocyclopentyl]prop-2-enamide
SMILESCn1ccc(NC(=O)C(=C[C@H]2CCC(=O)C2)c2ccc(S(C)(=O)=O)c(C3CC3)c2)n1
InChIInChI=1S/C22H25N3O4S/c1-25-10-9-21(24-25)23-22(27)19(12-14-3-7-17(26)11-14)16-6-8-20(30(2,28)29)18(13-16)15-4-5-15/h6,8-10,12-15H,3-5,7,11H2,1-2H3,(H,23,24,27)/t14-/m0/s1
InChIKeyOVXFGKWZVPBUGR-AWEZNQCLSA-N
MW427.53 g/mol
LogP3.09
Rot. Bonds6

About 2-(3-cyclopropyl-4-methylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-3-[(1S)-3-oxocyclopentyl]prop-2-enamide

2-(3-cyclopropyl-4-methylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-3-[(1S)-3-oxocyclopentyl]prop-2-enamide (PubChem CID 91508944) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-(3-cyclopropyl-4-methylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-3-[(1S)-3-oxocyclopentyl]prop-2-enamide.

Molecular Properties

Compound Name2-(3-cyclopropyl-4-methylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-3-[(1S)-3-oxocyclopentyl]prop-2-enamide
PubChem CID91508944
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name2-(3-cyclopropyl-4-methylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-3-[(1S)-3-oxocyclopentyl]prop-2-enamide
SMILESCn1ccc(NC(=O)C(=C[C@H]2CCC(=O)C2)c2ccc(S(C)(=O)=O)c(C3CC3)c2)n1
InChIInChI=1S/C22H25N3O4S/c1-25-10-9-21(24-25)23-22(27)19(12-14-3-7-17(26)11-14)16-6-8-20(30(2,28)29)18(13-16)15-4-5-15/h6,8-10,12-15H,3-5,7,11H2,1-2H3,(H,23,24,27)/t14-/m0/s1
InChIKeyOVXFGKWZVPBUGR-AWEZNQCLSA-N
XLogP3.09
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-4-methylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-3-[(1S)-3-oxocyclopentyl]prop-2-enamide?
The IUPAC name of 2-(3-cyclopropyl-4-methylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-3-[(1S)-3-oxocyclopentyl]prop-2-enamide (CID 91508944) is 2-(3-cyclopropyl-4-methylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-3-[(1S)-3-oxocyclopentyl]prop-2-enamide.
What is the SMILES notation for 2-(3-cyclopropyl-4-methylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-3-[(1S)-3-oxocyclopentyl]prop-2-enamide?
The canonical SMILES for 2-(3-cyclopropyl-4-methylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-3-[(1S)-3-oxocyclopentyl]prop-2-enamide is Cn1ccc(NC(=O)C(=C[C@H]2CCC(=O)C2)c2ccc(S(C)(=O)=O)c(C3CC3)c2)n1.
What is the InChIKey of 2-(3-cyclopropyl-4-methylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-3-[(1S)-3-oxocyclopentyl]prop-2-enamide?
The InChIKey is OVXFGKWZVPBUGR-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-25-10-9-21(24-25)23-22(27)19(12-14-3-7-17(26)11-14)16-6-8-20(30(2,28)29)18(13-16)15-4-5-15/h6,8-10,12-15H,3-5,7,11H2,1-2H3,(H,23,24,27)/t14-/m0/s1.
What are the key properties of 2-(3-cyclopropyl-4-methylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-3-[(1S)-3-oxocyclopentyl]prop-2-enamide?
2-(3-cyclopropyl-4-methylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-3-[(1S)-3-oxocyclopentyl]prop-2-enamide has a molecular weight of 427.53 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-4-methylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-3-[(1S)-3-oxocyclopentyl]prop-2-enamide is sourced from PubChem (CID 91508944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).