1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide

C24H20ClN5O3 — CID 135951784

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3O)n(Cc3ccc(Cl)nc3)n2)cc1
InChIInChI=1S/C24H20ClN5O3/c1-33-19-9-7-17(8-10-19)20-12-21(30(29-20)15-16-6-11-23(25)26-13-16)24(32)28-27-14-18-4-2-3-5-22(18)31/h2-14,31H,15H2,1H3,(H,28,32)/b27-14+
InChIKeyQNDSIHZGBVGJJK-MZJWZYIUSA-N
MW461.91 g/mol
LogP4.12
Rot. Bonds7

About 1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide

1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide (PubChem CID 135951784) has the molecular formula C24H20ClN5O3 and a molecular weight of 461.91 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
PubChem CID135951784
Molecular FormulaC24H20ClN5O3
Molecular Weight461.91 g/mol
Exact Mass461.13
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3O)n(Cc3ccc(Cl)nc3)n2)cc1
InChIInChI=1S/C24H20ClN5O3/c1-33-19-9-7-17(8-10-19)20-12-21(30(29-20)15-16-6-11-23(25)26-13-16)24(32)28-27-14-18-4-2-3-5-22(18)31/h2-14,31H,15H2,1H3,(H,28,32)/b27-14+
InChIKeyQNDSIHZGBVGJJK-MZJWZYIUSA-N
XLogP4.12
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-methoxyphenyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide (CID 135951784) is 1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3O)n(Cc3ccc(Cl)nc3)n2)cc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
The InChIKey is QNDSIHZGBVGJJK-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H20ClN5O3/c1-33-19-9-7-17(8-10-19)20-12-21(30(29-20)15-16-6-11-23(25)26-13-16)24(32)28-27-14-18-4-2-3-5-22(18)31/h2-14,31H,15H2,1H3,(H,28,32)/b27-14+.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide has a molecular weight of 461.91 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 135951784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).