5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3S)-3-phenylcyclopentyl]pyrazole-4-carboxamide

C22H22ClFN4O — CID 167844687

About 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3S)-3-phenylcyclopentyl]pyrazole-4-carboxamide

5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3S)-3-phenylcyclopentyl]pyrazole-4-carboxamide (PubChem CID 167844687) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3S)-3-phenylcyclopentyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3S)-3-phenylcyclopentyl]pyrazole-4-carboxamide
• PubChem CID: 167844687
• Molecular Formula: C22H22ClFN4O
• Molecular Weight: 412.90 g/mol
• Exact Mass: 412.15
• IUPAC Name: 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3S)-3-phenylcyclopentyl]pyrazole-4-carboxamide
• SMILES: Cn1nc([C@@H]2CC[C@H](c3ccccc3)C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
• InChI: InChI=1S/C22H22ClFN4O/c1-28-21(25)19(22(29)26-16-9-10-18(24)17(23)12-16)20(27-28)15-8-7-14(11-15)13-5-3-2-4-6-13/h2-6,9-10,12,14-15H,7-8,11,25H2,1H3,(H,26,29)/t14-,15+/m0/s1
• InChIKey: XBZCOTVACSDISB-LSDHHAIUSA-N
• XLogP: 5.10
• TPSA: 72.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.90
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3S)-3-phenylcyclopentyl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3S)-3-phenylcyclopentyl]pyrazole-4-carboxamide (CID 167844687) is 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3S)-3-phenylcyclopentyl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3S)-3-phenylcyclopentyl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3S)-3-phenylcyclopentyl]pyrazole-4-carboxamide is Cn1nc([C@@H]2CC[C@H](c3ccccc3)C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N.

What is the InChIKey of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3S)-3-phenylcyclopentyl]pyrazole-4-carboxamide?

The InChIKey is XBZCOTVACSDISB-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-28-21(25)19(22(29)26-16-9-10-18(24)17(23)12-16)20(27-28)15-8-7-14(11-15)13-5-3-2-4-6-13/h2-6,9-10,12,14-15H,7-8,11,25H2,1H3,(H,26,29)/t14-,15+/m0/s1.

What are the key properties of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3S)-3-phenylcyclopentyl]pyrazole-4-carboxamide?

5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3S)-3-phenylcyclopentyl]pyrazole-4-carboxamide has a molecular weight of 412.90 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[(1R,3S)-3-phenylcyclopentyl]pyrazole-4-carboxamide is sourced from PubChem (CID 167844687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).