4-amino-3-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C17H13Cl2N5O — CID 127027869

IUPAC4-amino-3-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESNc1c(-c2ccc(Cl)cc2)n[nH]c1C(=O)N/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl2N5O/c18-12-5-1-10(2-6-12)9-21-24-17(25)16-14(20)15(22-23-16)11-3-7-13(19)8-4-11/h1-9H,20H2,(H,22,23)(H,24,25)/b21-9+
InChIKeySCJNRKXPSHLDGN-ZVBGSRNCSA-N
MW374.23 g/mol
LogP3.73
Rot. Bonds4

About 4-amino-3-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide

4-amino-3-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 127027869) has the molecular formula C17H13Cl2N5O and a molecular weight of 374.23 g/mol. Its IUPAC name is 4-amino-3-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID127027869
Molecular FormulaC17H13Cl2N5O
Molecular Weight374.23 g/mol
Exact Mass373.05
IUPAC Name4-amino-3-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESNc1c(-c2ccc(Cl)cc2)n[nH]c1C(=O)N/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl2N5O/c18-12-5-1-10(2-6-12)9-21-24-17(25)16-14(20)15(22-23-16)11-3-7-13(19)8-4-11/h1-9H,20H2,(H,22,23)(H,24,25)/b21-9+
InChIKeySCJNRKXPSHLDGN-ZVBGSRNCSA-N
XLogP3.73
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N'-(4-chlorobenzylidene)-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
CID 6861960
N'-[(Z)-(3-Chlorophenyl)methylidene]-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
CID 6263552
N'-[(E)-(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
CID 6861946
N'-[(E)-(2,6-dichlorophenyl)methylidene]-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
CID 6861972
N'-[(E)-(2,4-dichlorophenyl)methylidene]-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
CID 6880896
3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbohydrazide
CID 940183
N-[5-butyl-3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
CID 46864990
(E)-N'-(2,4-dichlorobenzylidene)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carbohydrazide
CID 6888230
[4-amino-3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone
CID 127032394
3-(4-chlorophenyl)-1H-pyrazole-5-carbohydrazide
CID 3123525
3-phenyl-N'-[(E)-phenylmethylidene]-1H-pyrazole-5-carbohydrazide
CID 6867023
(Z)-3-(tert-butyl)-N'-(4-chlorobenzylidene)-1H-pyrazole-5-carbohydrazide
CID 5343132

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-amino-3-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 127027869) is 4-amino-3-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-amino-3-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is Nc1c(-c2ccc(Cl)cc2)n[nH]c1C(=O)N/N=C/c1ccc(Cl)cc1.
What is the InChIKey of 4-amino-3-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is SCJNRKXPSHLDGN-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H13Cl2N5O/c18-12-5-1-10(2-6-12)9-21-24-17(25)16-14(20)15(22-23-16)11-3-7-13(19)8-4-11/h1-9H,20H2,(H,22,23)(H,24,25)/b21-9+.
What are the key properties of 4-amino-3-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
4-amino-3-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 374.23 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 127027869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).