5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide

C25H18Cl2N8O2 — CID 118497148

IUPAC5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide
SMILESO=C(NCc1cn[nH]n1)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C25H18Cl2N8O2/c26-19-11-20(27)18(10-17(19)21-8-4-5-9-28-21)24(36)31-23-12-22(25(37)29-13-15-14-30-34-32-15)33-35(23)16-6-2-1-3-7-16/h1-12,14H,13H2,(H,29,37)(H,31,36)(H,30,32,34)
InChIKeyIYIZITQYIGTMBL-UHFFFAOYSA-N
MW533.38 g/mol
LogP4.54
Rot. Bonds7

About 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide

5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide (PubChem CID 118497148) has the molecular formula C25H18Cl2N8O2 and a molecular weight of 533.38 g/mol. Its IUPAC name is 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide
PubChem CID118497148
Molecular FormulaC25H18Cl2N8O2
Molecular Weight533.38 g/mol
Exact Mass532.09
IUPAC Name5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide
SMILESO=C(NCc1cn[nH]n1)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C25H18Cl2N8O2/c26-19-11-20(27)18(10-17(19)21-8-4-5-9-28-21)24(36)31-23-12-22(25(37)29-13-15-14-30-34-32-15)33-35(23)16-6-2-1-3-7-16/h1-12,14H,13H2,(H,29,37)(H,31,36)(H,30,32,34)
InChIKeyIYIZITQYIGTMBL-UHFFFAOYSA-N
XLogP4.54
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.38
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide (CID 118497148) is 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide is O=C(NCc1cn[nH]n1)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is IYIZITQYIGTMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N8O2/c26-19-11-20(27)18(10-17(19)21-8-4-5-9-28-21)24(36)31-23-12-22(25(37)29-13-15-14-30-34-32-15)33-35(23)16-6-2-1-3-7-16/h1-12,14H,13H2,(H,29,37)(H,31,36)(H,30,32,34).
What are the key properties of 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide?
5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 533.38 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118497148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).