N-(3-carbamoyl-1-chloronaphthalen-2-yl)-1-(3-chloro-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxamide

C23H14Cl2F5N5O3 — CID 167472704

About N-(3-carbamoyl-1-chloronaphthalen-2-yl)-1-(3-chloro-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxamide

N-(3-carbamoyl-1-chloronaphthalen-2-yl)-1-(3-chloro-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxamide (PubChem CID 167472704) has the molecular formula C23H14Cl2F5N5O3 and a molecular weight of 574.29 g/mol. Its IUPAC name is N-(3-carbamoyl-1-chloronaphthalen-2-yl)-1-(3-chloro-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-carbamoyl-1-chloronaphthalen-2-yl)-1-(3-chloro-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxamide
• PubChem CID: 167472704
• Molecular Formula: C23H14Cl2F5N5O3
• Molecular Weight: 574.29 g/mol
• Exact Mass: 573.04
• IUPAC Name: N-(3-carbamoyl-1-chloronaphthalen-2-yl)-1-(3-chloro-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxamide
• SMILES: NC(=O)c1cc2ccccc2c(Cl)c1NC(=O)c1cc(OCC(F)(F)C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C23H14Cl2F5N5O3/c24-14-6-3-7-32-20(14)35-15(9-16(34-35)38-10-22(26,27)23(28,29)30)21(37)33-18-13(19(31)36)8-11-4-1-2-5-12(11)17(18)25/h1-9H,10H2,(H2,31,36)(H,33,37)
• InChIKey: OJVYSPFYOIYVID-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.29
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-1-chloronaphthalen-2-yl)-1-(3-chloro-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxamide?

The IUPAC name of N-(3-carbamoyl-1-chloronaphthalen-2-yl)-1-(3-chloro-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxamide (CID 167472704) is N-(3-carbamoyl-1-chloronaphthalen-2-yl)-1-(3-chloro-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxamide.

What is the SMILES notation for N-(3-carbamoyl-1-chloronaphthalen-2-yl)-1-(3-chloro-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxamide?

The canonical SMILES for N-(3-carbamoyl-1-chloronaphthalen-2-yl)-1-(3-chloro-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxamide is NC(=O)c1cc2ccccc2c(Cl)c1NC(=O)c1cc(OCC(F)(F)C(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of N-(3-carbamoyl-1-chloronaphthalen-2-yl)-1-(3-chloro-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxamide?

The InChIKey is OJVYSPFYOIYVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2F5N5O3/c24-14-6-3-7-32-20(14)35-15(9-16(34-35)38-10-22(26,27)23(28,29)30)21(37)33-18-13(19(31)36)8-11-4-1-2-5-12(11)17(18)25/h1-9H,10H2,(H2,31,36)(H,33,37).

What are the key properties of N-(3-carbamoyl-1-chloronaphthalen-2-yl)-1-(3-chloro-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxamide?

N-(3-carbamoyl-1-chloronaphthalen-2-yl)-1-(3-chloro-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxamide has a molecular weight of 574.29 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-carbamoyl-1-chloronaphthalen-2-yl)-1-(3-chloro-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxamide is sourced from PubChem (CID 167472704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).