N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine

C18H26ClN5 — CID 129007209

About N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine

N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine (PubChem CID 129007209) has the molecular formula C18H26ClN5 and a molecular weight of 347.89 g/mol. Its IUPAC name is N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine.

Molecular Properties

• Compound Name: N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine
• PubChem CID: 129007209
• Molecular Formula: C18H26ClN5
• Molecular Weight: 347.89 g/mol
• Exact Mass: 347.19
• IUPAC Name: N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine
• SMILES: CCc1nn(C)c(Cl)c1CNC[C@@H]1CCN(C)[C@H]1c1cccnc1
• InChI: InChI=1S/C18H26ClN5/c1-4-16-15(18(19)24(3)22-16)12-21-11-14-7-9-23(2)17(14)13-6-5-8-20-10-13/h5-6,8,10,14,17,21H,4,7,9,11-12H2,1-3H3/t14-,17-/m0/s1
• InChIKey: NDBHCNYTHJKXEL-YOEHRIQHSA-N
• XLogP: 2.81
• TPSA: 45.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.89
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine?

The IUPAC name of N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine (CID 129007209) is N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine.

What is the SMILES notation for N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine?

The canonical SMILES for N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine is CCc1nn(C)c(Cl)c1CNC[C@@H]1CCN(C)[C@H]1c1cccnc1.

What is the InChIKey of N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine?

The InChIKey is NDBHCNYTHJKXEL-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H26ClN5/c1-4-16-15(18(19)24(3)22-16)12-21-11-14-7-9-23(2)17(14)13-6-5-8-20-10-13/h5-6,8,10,14,17,21H,4,7,9,11-12H2,1-3H3/t14-,17-/m0/s1.

What are the key properties of N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine?

N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine has a molecular weight of 347.89 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 129007209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).