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

C23H17Cl2N5O2 — CID 135951778

IUPAC3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccccc1O)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C23H17Cl2N5O2/c24-18-8-6-16(7-9-18)19-11-20(30(29-19)14-15-5-10-22(25)26-12-15)23(32)28-27-13-17-3-1-2-4-21(17)31/h1-13,31H,14H2,(H,28,32)/b27-13+
InChIKeyDRRUJWFFGWHRTE-UVHMKAGCSA-N
MW466.33 g/mol
LogP4.77
Rot. Bonds6

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

3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide (PubChem CID 135951778) has the molecular formula C23H17Cl2N5O2 and a molecular weight of 466.33 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide
PubChem CID135951778
Molecular FormulaC23H17Cl2N5O2
Molecular Weight466.33 g/mol
Exact Mass465.08
IUPAC Name3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccccc1O)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C23H17Cl2N5O2/c24-18-8-6-16(7-9-18)19-11-20(30(29-19)14-15-5-10-22(25)26-12-15)23(32)28-27-13-17-3-1-2-4-21(17)31/h1-13,31H,14H2,(H,28,32)/b27-13+
InChIKeyDRRUJWFFGWHRTE-UVHMKAGCSA-N
XLogP4.77
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 54.77
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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Related Compounds

3-(5-chloro-2-hydroxyphenyl)-N-(3-pyridinyl)-1H-pyrazole-5-carboxamide
CID 1969650
(3-(1H-pyrazol-1-yl)phenyl)(5-(2-hydroxyphenyl)-3-(pyridin-3-yl)-4,5-dihydro-1H-pyrazol-1-yl)methanone
CID 24967131
1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 135951784
1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide
CID 135951785
1-benzyl-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide
CID 135951786
1-[(4-tert-butylphenyl)methyl]-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide
CID 135896325
1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpyrazole-5-carboxamide
CID 135951776
1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide
CID 135951787
3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]pyrazole-5-carboxamide
CID 136126502
1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]pyrazole-5-carboxamide
CID 136126542
N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
CID 155540640
3,4-dichloro-N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
CID 155554372

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide (CID 135951778) is 3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide is O=C(N/N=C/c1ccccc1O)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccc(Cl)nc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide?
The InChIKey is DRRUJWFFGWHRTE-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H17Cl2N5O2/c24-18-8-6-16(7-9-18)19-11-20(30(29-19)14-15-5-10-22(25)26-12-15)23(32)28-27-13-17-3-1-2-4-21(17)31/h1-13,31H,14H2,(H,28,32)/b27-13+.
What are the key properties of 3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide?
3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide has a molecular weight of 466.33 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazole-5-carboxamide is sourced from PubChem (CID 135951778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).