3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;formaldehyde;4-methyl-3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide

C52H46ClN15O4 — CID 172982008

IUPAC3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;formaldehyde;4-methyl-3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESC=O.Cc1ccc(-c2cc(C(=O)N/N=C/c3cccnc3)[nH]n2)cc1.Cc1ccc(-c2n[nH]c(C(=O)N/N=C/c3cccnc3)c2C)cc1.O=C(N/N=C/c1cccnc1)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C18H17N5O.C17H15N5O.C16H12ClN5O.CH2O/c1-12-5-7-15(8-6-12)16-13(2)17(22-21-16)18(24)23-20-11-14-4-3-9-19-10-14;1-12-4-6-14(7-5-12)15-9-16(21-20-15)17(23)22-19-11-13-3-2-8-18-10-13;17-13-5-3-12(4-6-13)14-8-15(21-20-14)16(23)22-19-10-11-2-1-7-18-9-11;1-2/h3-11H,1-2H3,(H,21,22)(H,23,24);2-11H,1H3,(H,20,21)(H,22,23);1-10H,(H,20,21)(H,22,23);1H2/b20-11+;19-11+;19-10+;
InChIKeyQCSPETRGIMKTAM-SNFHXFKMSA-N
MW980.49 g/mol
LogP8.10
Rot. Bonds12

About 3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;formaldehyde;4-methyl-3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide

3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;formaldehyde;4-methyl-3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 172982008) has the molecular formula C52H46ClN15O4 and a molecular weight of 980.49 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;formaldehyde;4-methyl-3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;formaldehyde;4-methyl-3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID172982008
Molecular FormulaC52H46ClN15O4
Molecular Weight980.49 g/mol
Exact Mass979.35
IUPAC Name3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;formaldehyde;4-methyl-3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESC=O.Cc1ccc(-c2cc(C(=O)N/N=C/c3cccnc3)[nH]n2)cc1.Cc1ccc(-c2n[nH]c(C(=O)N/N=C/c3cccnc3)c2C)cc1.O=C(N/N=C/c1cccnc1)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C18H17N5O.C17H15N5O.C16H12ClN5O.CH2O/c1-12-5-7-15(8-6-12)16-13(2)17(22-21-16)18(24)23-20-11-14-4-3-9-19-10-14;1-12-4-6-14(7-5-12)15-9-16(21-20-15)17(23)22-19-11-13-3-2-8-18-10-13;17-13-5-3-12(4-6-13)14-8-15(21-20-14)16(23)22-19-10-11-2-1-7-18-9-11;1-2/h3-11H,1-2H3,(H,21,22)(H,23,24);2-11H,1H3,(H,20,21)(H,22,23);1-10H,(H,20,21)(H,22,23);1H2/b20-11+;19-11+;19-10+;
InChIKeyQCSPETRGIMKTAM-SNFHXFKMSA-N
XLogP8.10
TPSA266.16 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500980.49
LogP ≤ 58.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;formaldehyde;4-methyl-3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide with MolForge

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Related Compounds

N-[(E)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-N-(4-methylbenzoyl)pyridine-4-carboxamide
CID 137189904
5-(4-chlorophenyl)-3-methyl-4-propan-2-yl-2H-pyrrole;3,5-diethyl-4-propan-2-yl-2H-pyrrole;1,5-dimethyl-3-phenyl-4-propan-2-ylpyrazole;1,3-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;2,4-dimethyl-3-propan-2-yl-1H-pyrrole;tris(3,5-dimethyl-4-propan-2-yl-2H-pyrrole);5-ethyl-3-methyl-4-propan-2-yl-2H-pyrrole;4-[5-methyl-1,4-di(propan-2-yl)pyrazol-3-yl]pyridine;5-methyl-3-phenyl-1,4-di(propan-2-yl)pyrazole;(5-methyl-3-phenyl-4-propan-2-ylpyrazol-1-yl)-(1-methylpiperidin-4-yl)methanone;(1-methyl-3-phenyl-4-propan-2-ylpyrazol-5-yl)-piperidin-1-ylmethanone;3-methyl-5-phenyl-4-propan-2-yl-2H-pyrrole;5-methyl-4-propan-2-yl-3-(trifluoromethyl)-2H-pyrrole
CID 161354334
WO2025045746, Example 56
CID 176235815
WO2025045746, Example 57
CID 176235845
3-(4-chlorophenyl)-N'-(4-pyridinylmethylene)-1H-pyrazole-5-carbohydrazide
CID 6896978
4-[3-(4-Chlorophenyl)-1H-pyrazol-5-YL]-N-methyl-N-[2-(pyridin-2-YL)ethyl]benzamide
CID 46091764
N-[[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyleneamino]-N-(4-methylbenzoyl)pyridine-4-carboxamide
CID 137205939
3-(4-chlorophenyl)-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 775301
3-(4-chlorophenyl)-N'-[(E)-3-pyridinylmethylidene]-1H-pyrazole-5-carbohydrazide
CID 6890800
5-(6-chloro-3-pyridinyl)-N-pyridin-4-yl-1H-indazole-3-carboxamide;5-(1H-pyrazol-4-yl)-N-pyridin-4-yl-1H-indazole-3-carboxamide
CID 87682241
4-chloro-N-[3-[[3-[4-[5-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-3-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyridine-2-carboxamide
CID 131991766
6-chloro-N-[3-[[3-[4-[2-chloro-6-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propylcarbamoyl]-4-pyridinyl]phenyl]-1H-pyrazole-5-carbonyl]amino]propyl]pyrazine-2-carboxamide
CID 131991846

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;formaldehyde;4-methyl-3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;formaldehyde;4-methyl-3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide (CID 172982008) is 3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;formaldehyde;4-methyl-3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;formaldehyde;4-methyl-3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;formaldehyde;4-methyl-3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide is C=O.Cc1ccc(-c2cc(C(=O)N/N=C/c3cccnc3)[nH]n2)cc1.Cc1ccc(-c2n[nH]c(C(=O)N/N=C/c3cccnc3)c2C)cc1.O=C(N/N=C/c1cccnc1)c1cc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;formaldehyde;4-methyl-3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is QCSPETRGIMKTAM-SNFHXFKMSA-N. The full InChI is InChI=1S/C18H17N5O.C17H15N5O.C16H12ClN5O.CH2O/c1-12-5-7-15(8-6-12)16-13(2)17(22-21-16)18(24)23-20-11-14-4-3-9-19-10-14;1-12-4-6-14(7-5-12)15-9-16(21-20-15)17(23)22-19-11-13-3-2-8-18-10-13;17-13-5-3-12(4-6-13)14-8-15(21-20-14)16(23)22-19-10-11-2-1-7-18-9-11;1-2/h3-11H,1-2H3,(H,21,22)(H,23,24);2-11H,1H3,(H,20,21)(H,22,23);1-10H,(H,20,21)(H,22,23);1H2/b20-11+;19-11+;19-10+;.
What are the key properties of 3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;formaldehyde;4-methyl-3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;formaldehyde;4-methyl-3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 980.49 g/mol, XLogP of 8.10, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;formaldehyde;4-methyl-3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide;3-(4-methylphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 172982008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).