[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone

C18H23N5O — CID 120942989

About [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone

[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone (PubChem CID 120942989) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

• Compound Name: [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
• PubChem CID: 120942989
• Molecular Formula: C18H23N5O
• Molecular Weight: 325.42 g/mol
• Exact Mass: 325.19
• IUPAC Name: [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
• SMILES: Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCC2c2cccnc2)cn1
• InChI: InChI=1S/C18H23N5O/c1-22-12-14(9-21-22)15-10-20-11-16(15)18(24)23-7-3-5-17(23)13-4-2-6-19-8-13/h2,4,6,8-9,12,15-17,20H,3,5,7,10-11H2,1H3/t15-,16+,17?/m1/s1
• InChIKey: JKPBPLNQECFISU-GARXDOFDSA-N
• XLogP: 1.48
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.42
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone?

The IUPAC name of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone (CID 120942989) is [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone.

What is the SMILES notation for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone?

The canonical SMILES for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone is Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCC2c2cccnc2)cn1.

What is the InChIKey of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone?

The InChIKey is JKPBPLNQECFISU-GARXDOFDSA-N. The full InChI is InChI=1S/C18H23N5O/c1-22-12-14(9-21-22)15-10-20-11-16(15)18(24)23-7-3-5-17(23)13-4-2-6-19-8-13/h2,4,6,8-9,12,15-17,20H,3,5,7,10-11H2,1H3/t15-,16+,17?/m1/s1.

What are the key properties of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone?

[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 325.42 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 120942989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).