(3R)-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-N-ethylpiperidine-1-carboxamide

C25H26Cl3N5O2 — CID 57341513

About (3R)-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-N-ethylpiperidine-1-carboxamide

(3R)-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-N-ethylpiperidine-1-carboxamide (PubChem CID 57341513) has the molecular formula C25H26Cl3N5O2 and a molecular weight of 534.88 g/mol. Its IUPAC name is (3R)-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-N-ethylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-N-ethylpiperidine-1-carboxamide
• PubChem CID: 57341513
• Molecular Formula: C25H26Cl3N5O2
• Molecular Weight: 534.88 g/mol
• Exact Mass: 533.12
• IUPAC Name: (3R)-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-N-ethylpiperidine-1-carboxamide
• SMILES: CCNC(=O)N1CCC[C@@H](NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)C1
• InChI: InChI=1S/C25H26Cl3N5O2/c1-3-29-25(35)32-12-4-5-19(14-32)30-24(34)22-15(2)23(16-6-8-17(26)9-7-16)33(31-22)21-11-10-18(27)13-20(21)28/h6-11,13,19H,3-5,12,14H2,1-2H3,(H,29,35)(H,30,34)/t19-/m1/s1
• InChIKey: XNUFCPOOAGTBKM-LJQANCHMSA-N
• XLogP: 5.73
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.88
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-N-ethylpiperidine-1-carboxamide?

The IUPAC name of (3R)-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-N-ethylpiperidine-1-carboxamide (CID 57341513) is (3R)-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-N-ethylpiperidine-1-carboxamide.

What is the SMILES notation for (3R)-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-N-ethylpiperidine-1-carboxamide?

The canonical SMILES for (3R)-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-N-ethylpiperidine-1-carboxamide is CCNC(=O)N1CCC[C@@H](NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)C1.

What is the InChIKey of (3R)-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-N-ethylpiperidine-1-carboxamide?

The InChIKey is XNUFCPOOAGTBKM-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26Cl3N5O2/c1-3-29-25(35)32-12-4-5-19(14-32)30-24(34)22-15(2)23(16-6-8-17(26)9-7-16)33(31-22)21-11-10-18(27)13-20(21)28/h6-11,13,19H,3-5,12,14H2,1-2H3,(H,29,35)(H,30,34)/t19-/m1/s1.

What are the key properties of (3R)-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-N-ethylpiperidine-1-carboxamide?

(3R)-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-N-ethylpiperidine-1-carboxamide has a molecular weight of 534.88 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-N-ethylpiperidine-1-carboxamide is sourced from PubChem (CID 57341513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).