(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C19H19ClFN5O — CID 19347004

About (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 19347004) has the molecular formula C19H19ClFN5O and a molecular weight of 387.85 g/mol. Its IUPAC name is (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
• PubChem CID: 19347004
• Molecular Formula: C19H19ClFN5O
• Molecular Weight: 387.85 g/mol
• Exact Mass: 387.13
• IUPAC Name: (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
• SMILES: Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)/C=C/c1cnn(C)c1
• InChI: InChI=1S/C19H19ClFN5O/c1-12-19(23-18(27)7-4-14-9-22-25(3)10-14)13(2)26(24-12)11-15-5-6-16(21)8-17(15)20/h4-10H,11H2,1-3H3,(H,23,27)/b7-4+
• InChIKey: HPSDVFCNAOEMFF-QPJJXVBHSA-N
• XLogP: 3.73
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.85
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?

The IUPAC name of (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 19347004) is (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)/C=C/c1cnn(C)c1.

What is the InChIKey of (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?

The InChIKey is HPSDVFCNAOEMFF-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H19ClFN5O/c1-12-19(23-18(27)7-4-14-9-22-25(3)10-14)13(2)26(24-12)11-15-5-6-16(21)8-17(15)20/h4-10H,11H2,1-3H3,(H,23,27)/b7-4+.

What are the key properties of (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?

(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 387.85 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 19347004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).