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

C20H21ClN6O — CID 70656076

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

N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 70656076) has the molecular formula C20H21ClN6O and a molecular weight of 396.88 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
• PubChem CID: 70656076
• Molecular Formula: C20H21ClN6O
• Molecular Weight: 396.88 g/mol
• Exact Mass: 396.15
• IUPAC Name: N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
• SMILES: CC(C)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1
• InChI: InChI=1S/C20H21ClN6O/c1-12(2)18-9-19(25-24-18)20(28)23-13(3)11-27-7-6-17(26-27)14-4-5-15(10-22)16(21)8-14/h4-9,12-13H,11H2,1-3H3,(H,23,28)(H,24,25)/t13-/m0/s1
• InChIKey: IUIGEUUIFPLHKE-ZDUSSCGKSA-N
• XLogP: 3.74
• TPSA: 99.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.88
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 70656076) is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

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

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

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

The InChIKey is IUIGEUUIFPLHKE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21ClN6O/c1-12(2)18-9-19(25-24-18)20(28)23-13(3)11-27-7-6-17(26-27)14-4-5-15(10-22)16(21)8-14/h4-9,12-13H,11H2,1-3H3,(H,23,28)(H,24,25)/t13-/m0/s1.

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

N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 70656076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).