1-[(6-chloro-3-pyridinyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide

C17H15ClN4O3 — CID 90682257

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NO)n(Cc3ccc(Cl)nc3)n2)cc1
InChIInChI=1S/C17H15ClN4O3/c1-25-13-5-3-12(4-6-13)14-8-15(17(23)21-24)22(20-14)10-11-2-7-16(18)19-9-11/h2-9,24H,10H2,1H3,(H,21,23)
InChIKeyXEHNHRCCIJBHPF-UHFFFAOYSA-N
MW358.79 g/mol
LogP2.77
Rot. Bonds5

About 1-[(6-chloro-3-pyridinyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide

1-[(6-chloro-3-pyridinyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide (PubChem CID 90682257) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide
PubChem CID90682257
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NO)n(Cc3ccc(Cl)nc3)n2)cc1
InChIInChI=1S/C17H15ClN4O3/c1-25-13-5-3-12(4-6-13)14-8-15(17(23)21-24)22(20-14)10-11-2-7-16(18)19-9-11/h2-9,24H,10H2,1H3,(H,21,23)
InChIKeyXEHNHRCCIJBHPF-UHFFFAOYSA-N
XLogP2.77
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide (CID 90682257) is 1-[(6-chloro-3-pyridinyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)NO)n(Cc3ccc(Cl)nc3)n2)cc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
The InChIKey is XEHNHRCCIJBHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c1-25-13-5-3-12(4-6-13)14-8-15(17(23)21-24)22(20-14)10-11-2-7-16(18)19-9-11/h2-9,24H,10H2,1H3,(H,21,23).
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
1-[(6-chloro-3-pyridinyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide has a molecular weight of 358.79 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 90682257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).