5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-methoxyethyl)-1-phenylpyrazole-3-carboxamide

C25H20Cl2FN5O3 — CID 126963027

IUPAC5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-methoxyethyl)-1-phenylpyrazole-3-carboxamide
SMILESCOCCNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(Cl)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C25H20Cl2FN5O3/c1-36-11-10-30-25(35)21-14-22(33(32-21)15-6-3-2-4-7-15)31-24(34)17-12-16(18(26)13-19(17)27)23-20(28)8-5-9-29-23/h2-9,12-14H,10-11H2,1H3,(H,30,35)(H,31,34)
InChIKeyYYKVECUVQRPCGU-UHFFFAOYSA-N
MW528.37 g/mol
LogP5.01
Rot. Bonds8

About 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-methoxyethyl)-1-phenylpyrazole-3-carboxamide

5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-methoxyethyl)-1-phenylpyrazole-3-carboxamide (PubChem CID 126963027) has the molecular formula C25H20Cl2FN5O3 and a molecular weight of 528.37 g/mol. Its IUPAC name is 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-methoxyethyl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-methoxyethyl)-1-phenylpyrazole-3-carboxamide
PubChem CID126963027
Molecular FormulaC25H20Cl2FN5O3
Molecular Weight528.37 g/mol
Exact Mass527.09
IUPAC Name5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-methoxyethyl)-1-phenylpyrazole-3-carboxamide
SMILESCOCCNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(Cl)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C25H20Cl2FN5O3/c1-36-11-10-30-25(35)21-14-22(33(32-21)15-6-3-2-4-7-15)31-24(34)17-12-16(18(26)13-19(17)27)23-20(28)8-5-9-29-23/h2-9,12-14H,10-11H2,1H3,(H,30,35)(H,31,34)
InChIKeyYYKVECUVQRPCGU-UHFFFAOYSA-N
XLogP5.01
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.37
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-methoxyethyl)-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-methoxyethyl)-1-phenylpyrazole-3-carboxamide (CID 126963027) is 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-methoxyethyl)-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-methoxyethyl)-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-methoxyethyl)-1-phenylpyrazole-3-carboxamide is COCCNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(Cl)cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-methoxyethyl)-1-phenylpyrazole-3-carboxamide?
The InChIKey is YYKVECUVQRPCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2FN5O3/c1-36-11-10-30-25(35)21-14-22(33(32-21)15-6-3-2-4-7-15)31-24(34)17-12-16(18(26)13-19(17)27)23-20(28)8-5-9-29-23/h2-9,12-14H,10-11H2,1H3,(H,30,35)(H,31,34).
What are the key properties of 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-methoxyethyl)-1-phenylpyrazole-3-carboxamide?
5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-methoxyethyl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 528.37 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-methoxyethyl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126963027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).