1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide

C23H18ClN5O2 — CID 135951776

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccccc1O)c1cc(-c2ccccc2)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C23H18ClN5O2/c24-22-11-10-16(13-25-22)15-29-20(12-19(28-29)17-6-2-1-3-7-17)23(31)27-26-14-18-8-4-5-9-21(18)30/h1-14,30H,15H2,(H,27,31)/b26-14+
InChIKeyKUQXOJYMJDURHU-VULFUBBASA-N
MW431.88 g/mol
LogP4.12
Rot. Bonds6

About 1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide

1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide (PubChem CID 135951776) has the molecular formula C23H18ClN5O2 and a molecular weight of 431.88 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide
PubChem CID135951776
Molecular FormulaC23H18ClN5O2
Molecular Weight431.88 g/mol
Exact Mass431.11
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccccc1O)c1cc(-c2ccccc2)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C23H18ClN5O2/c24-22-11-10-16(13-25-22)15-29-20(12-19(28-29)17-6-2-1-3-7-17)23(31)27-26-14-18-8-4-5-9-21(18)30/h1-14,30H,15H2,(H,27,31)/b26-14+
InChIKeyKUQXOJYMJDURHU-VULFUBBASA-N
XLogP4.12
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide (CID 135951776) is 1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide is O=C(N/N=C/c1ccccc1O)c1cc(-c2ccccc2)nn1Cc1ccc(Cl)nc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide?
The InChIKey is KUQXOJYMJDURHU-VULFUBBASA-N. The full InChI is InChI=1S/C23H18ClN5O2/c24-22-11-10-16(13-25-22)15-29-20(12-19(28-29)17-6-2-1-3-7-17)23(31)27-26-14-18-8-4-5-9-21(18)30/h1-14,30H,15H2,(H,27,31)/b26-14+.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide?
1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide has a molecular weight of 431.88 g/mol, XLogP of 4.12, 6 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-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 135951776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).