N-[4-chloro-2-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide

C24H23Cl2N5O5S — CID 139371377

About N-[4-chloro-2-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide

N-[4-chloro-2-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide (PubChem CID 139371377) has the molecular formula C24H23Cl2N5O5S and a molecular weight of 564.45 g/mol. Its IUPAC name is N-[4-chloro-2-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide
• PubChem CID: 139371377
• Molecular Formula: C24H23Cl2N5O5S
• Molecular Weight: 564.45 g/mol
• Exact Mass: 563.08
• IUPAC Name: N-[4-chloro-2-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide
• SMILES: Cc1cc(Cl)cc(C(=O)NCC2CC2)c1NC(=O)c1cc(OC2CS(=O)(=O)C2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C24H23Cl2N5O5S/c1-13-7-15(25)8-17(23(32)28-10-14-4-5-14)21(13)29-24(33)19-9-20(36-16-11-37(34,35)12-16)30-31(19)22-18(26)3-2-6-27-22/h2-3,6-9,14,16H,4-5,10-12H2,1H3,(H,28,32)(H,29,33)
• InChIKey: URTDCLJKQIQSEQ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.45
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide?

The IUPAC name of N-[4-chloro-2-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide (CID 139371377) is N-[4-chloro-2-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide.

What is the SMILES notation for N-[4-chloro-2-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide?

The canonical SMILES for N-[4-chloro-2-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NCC2CC2)c1NC(=O)c1cc(OC2CS(=O)(=O)C2)nn1-c1ncccc1Cl.

What is the InChIKey of N-[4-chloro-2-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide?

The InChIKey is URTDCLJKQIQSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5O5S/c1-13-7-15(25)8-17(23(32)28-10-14-4-5-14)21(13)29-24(33)19-9-20(36-16-11-37(34,35)12-16)30-31(19)22-18(26)3-2-6-27-22/h2-3,6-9,14,16H,4-5,10-12H2,1H3,(H,28,32)(H,29,33).

What are the key properties of N-[4-chloro-2-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide?

N-[4-chloro-2-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide has a molecular weight of 564.45 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide is sourced from PubChem (CID 139371377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).