3-benzoyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide

C24H19ClN6O2 — CID 162691717

About 3-benzoyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide

3-benzoyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 162691717) has the molecular formula C24H19ClN6O2 and a molecular weight of 458.91 g/mol. Its IUPAC name is 3-benzoyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-benzoyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
• PubChem CID: 162691717
• Molecular Formula: C24H19ClN6O2
• Molecular Weight: 458.91 g/mol
• Exact Mass: 458.13
• IUPAC Name: 3-benzoyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
• SMILES: C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(C(=O)c2ccccc2)n[nH]1
• InChI: InChI=1S/C24H19ClN6O2/c1-15(14-31-10-9-20(30-31)17-7-8-18(13-26)19(25)11-17)27-24(33)22-12-21(28-29-22)23(32)16-5-3-2-4-6-16/h2-12,15H,14H2,1H3,(H,27,33)(H,28,29)/t15-/m0/s1
• InChIKey: PVCLEPYUFFSBCU-HNNXBMFYSA-N
• XLogP: 3.85
• TPSA: 116.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.91
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-benzoyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide (CID 162691717) is 3-benzoyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide.

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

The canonical SMILES for 3-benzoyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide is C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(C(=O)c2ccccc2)n[nH]1.

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

The InChIKey is PVCLEPYUFFSBCU-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H19ClN6O2/c1-15(14-31-10-9-20(30-31)17-7-8-18(13-26)19(25)11-17)27-24(33)22-12-21(28-29-22)23(32)16-5-3-2-4-6-16/h2-12,15H,14H2,1H3,(H,27,33)(H,28,29)/t15-/m0/s1.

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

3-benzoyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 458.91 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzoyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 162691717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).