3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide

C19H22ClN3O2 — CID 71844262

About 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide

3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide (PubChem CID 71844262) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide
• PubChem CID: 71844262
• Molecular Formula: C19H22ClN3O2
• Molecular Weight: 359.86 g/mol
• Exact Mass: 359.14
• IUPAC Name: 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide
• SMILES: Cc1nn(Cc2ccccc2Cl)c(C)c1C=CC(=O)NC1(CO)CC1
• InChI: InChI=1S/C19H22ClN3O2/c1-13-16(7-8-18(25)21-19(12-24)9-10-19)14(2)23(22-13)11-15-5-3-4-6-17(15)20/h3-8,24H,9-12H2,1-2H3,(H,21,25)
• InChIKey: IVOGYODIPDCPLP-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 67.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.86
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide?

The IUPAC name of 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide (CID 71844262) is 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide.

What is the SMILES notation for 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide?

The canonical SMILES for 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide is Cc1nn(Cc2ccccc2Cl)c(C)c1C=CC(=O)NC1(CO)CC1.

What is the InChIKey of 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide?

The InChIKey is IVOGYODIPDCPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-13-16(7-8-18(25)21-19(12-24)9-10-19)14(2)23(22-13)11-15-5-3-4-6-17(15)20/h3-8,24H,9-12H2,1-2H3,(H,21,25).

What are the key properties of 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide?

3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide has a molecular weight of 359.86 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide is sourced from PubChem (CID 71844262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).