(3R,4S)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C17H22ClFN4O2 — CID 120923728

About (3R,4S)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120923728) has the molecular formula C17H22ClFN4O2 and a molecular weight of 368.84 g/mol. Its IUPAC name is (3R,4S)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (3R,4S)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
• PubChem CID: 120923728
• Molecular Formula: C17H22ClFN4O2
• Molecular Weight: 368.84 g/mol
• Exact Mass: 368.14
• IUPAC Name: (3R,4S)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
• SMILES: Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NCC(O)c2ccc(F)cc2)cn1
• InChI: InChI=1S/C17H21FN4O2.ClH/c1-22-10-12(6-21-22)14-7-19-8-15(14)17(24)20-9-16(23)11-2-4-13(18)5-3-11;/h2-6,10,14-16,19,23H,7-9H2,1H3,(H,20,24);1H/t14-,15+,16?;/m1./s1
• InChIKey: XJCZLKQFKZJCMG-MVYKELPVSA-N
• XLogP: 1.13
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.84
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?

The IUPAC name of (3R,4S)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120923728) is (3R,4S)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

What is the SMILES notation for (3R,4S)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?

The canonical SMILES for (3R,4S)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NCC(O)c2ccc(F)cc2)cn1.

What is the InChIKey of (3R,4S)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?

The InChIKey is XJCZLKQFKZJCMG-MVYKELPVSA-N. The full InChI is InChI=1S/C17H21FN4O2.ClH/c1-22-10-12(6-21-22)14-7-19-8-15(14)17(24)20-9-16(23)11-2-4-13(18)5-3-11;/h2-6,10,14-16,19,23H,7-9H2,1H3,(H,20,24);1H/t14-,15+,16?;/m1./s1.

What are the key properties of (3R,4S)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?

(3R,4S)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 368.84 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120923728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).