3-acetyl-N-[(2S)-1-[3-(3,4-dichlorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide

C18H17Cl2N5O2 — CID 70656314

About 3-acetyl-N-[(2S)-1-[3-(3,4-dichlorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide

3-acetyl-N-[(2S)-1-[3-(3,4-dichlorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 70656314) has the molecular formula C18H17Cl2N5O2 and a molecular weight of 406.27 g/mol. Its IUPAC name is 3-acetyl-N-[(2S)-1-[3-(3,4-dichlorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-acetyl-N-[(2S)-1-[3-(3,4-dichlorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
• PubChem CID: 70656314
• Molecular Formula: C18H17Cl2N5O2
• Molecular Weight: 406.27 g/mol
• Exact Mass: 405.08
• IUPAC Name: 3-acetyl-N-[(2S)-1-[3-(3,4-dichlorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
• SMILES: CC(=O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(Cl)c(Cl)c3)n2)[nH]n1
• InChI: InChI=1S/C18H17Cl2N5O2/c1-10(21-18(27)17-8-16(11(2)26)22-23-17)9-25-6-5-15(24-25)12-3-4-13(19)14(20)7-12/h3-8,10H,9H2,1-2H3,(H,21,27)(H,22,23)/t10-/m0/s1
• InChIKey: OQFRXCGDCVCOTA-JTQLQIEISA-N
• XLogP: 3.60
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.27
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[(2S)-1-[3-(3,4-dichlorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 3-acetyl-N-[(2S)-1-[3-(3,4-dichlorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide (CID 70656314) is 3-acetyl-N-[(2S)-1-[3-(3,4-dichlorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 3-acetyl-N-[(2S)-1-[3-(3,4-dichlorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 3-acetyl-N-[(2S)-1-[3-(3,4-dichlorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide is CC(=O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(Cl)c(Cl)c3)n2)[nH]n1.

What is the InChIKey of 3-acetyl-N-[(2S)-1-[3-(3,4-dichlorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide?

The InChIKey is OQFRXCGDCVCOTA-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17Cl2N5O2/c1-10(21-18(27)17-8-16(11(2)26)22-23-17)9-25-6-5-15(24-25)12-3-4-13(19)14(20)7-12/h3-8,10H,9H2,1-2H3,(H,21,27)(H,22,23)/t10-/m0/s1.

What are the key properties of 3-acetyl-N-[(2S)-1-[3-(3,4-dichlorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide?

3-acetyl-N-[(2S)-1-[3-(3,4-dichlorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 406.27 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-N-[(2S)-1-[3-(3,4-dichlorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 70656314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).