(3S)-N-ethyl-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide

C26H31N5O2 — CID 92592375

About (3S)-N-ethyl-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-N-ethyl-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92592375) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (3S)-N-ethyl-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-ethyl-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
• PubChem CID: 92592375
• Molecular Formula: C26H31N5O2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.25
• IUPAC Name: (3S)-N-ethyl-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
• SMILES: CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)c2cc(C(C)C)[nH]n2)C1
• InChI: InChI=1S/C26H31N5O2/c1-4-28-25(33)26(16-19-6-5-7-21(14-19)20-8-11-27-12-9-20)10-13-31(17-26)24(32)23-15-22(18(2)3)29-30-23/h5-9,11-12,14-15,18H,4,10,13,16-17H2,1-3H3,(H,28,33)(H,29,30)/t26-/m1/s1
• InChIKey: CTCUCUQCOHLCCX-AREMUKBSSA-N
• XLogP: 3.81
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-ethyl-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92592375) is (3S)-N-ethyl-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-ethyl-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-ethyl-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)c2cc(C(C)C)[nH]n2)C1.

What is the InChIKey of (3S)-N-ethyl-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The InChIKey is CTCUCUQCOHLCCX-AREMUKBSSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-4-28-25(33)26(16-19-6-5-7-21(14-19)20-8-11-27-12-9-20)10-13-31(17-26)24(32)23-15-22(18(2)3)29-30-23/h5-9,11-12,14-15,18H,4,10,13,16-17H2,1-3H3,(H,28,33)(H,29,30)/t26-/m1/s1.

What are the key properties of (3S)-N-ethyl-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?

(3S)-N-ethyl-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-ethyl-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92592375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).