4-amino-N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide

C23H18ClN5O — CID 9071101

IUPAC4-amino-N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
SMILESNc1ccc(C(=O)N/N=C\c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H18ClN5O/c24-19-6-4-5-17(13-19)22-18(15-29(28-22)21-7-2-1-3-8-21)14-26-27-23(30)16-9-11-20(25)12-10-16/h1-15H,25H2,(H,27,30)/b26-14-
InChIKeyHBOVWFAOMLVXLE-WGARJPEWSA-N
MW415.88 g/mol
LogP4.54
Rot. Bonds5

About 4-amino-N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide

4-amino-N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (PubChem CID 9071101) has the molecular formula C23H18ClN5O and a molecular weight of 415.88 g/mol. Its IUPAC name is 4-amino-N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-amino-N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
PubChem CID9071101
Molecular FormulaC23H18ClN5O
Molecular Weight415.88 g/mol
Exact Mass415.12
IUPAC Name4-amino-N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
SMILESNc1ccc(C(=O)N/N=C\c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H18ClN5O/c24-19-6-4-5-17(13-19)22-18(15-29(28-22)21-7-2-1-3-8-21)14-26-27-23(30)16-9-11-20(25)12-10-16/h1-15H,25H2,(H,27,30)/b26-14-
InChIKeyHBOVWFAOMLVXLE-WGARJPEWSA-N
XLogP4.54
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 9015279
4-amino-N-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9071102
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-hydroxybenzamide
CID 6906212
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
CID 6179485
4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 2222769
4-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6872953
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-hydroxybenzamide
CID 1051210
4-amino-N-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9070760
4-methoxy-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 3532181
4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 1363818
4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 51061156
2-(3-chlorophenoxy)-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
CID 1043473

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 4-amino-N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (CID 9071101) is 4-amino-N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-amino-N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 4-amino-N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is Nc1ccc(C(=O)N/N=C\c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-amino-N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is HBOVWFAOMLVXLE-WGARJPEWSA-N. The full InChI is InChI=1S/C23H18ClN5O/c24-19-6-4-5-17(13-19)22-18(15-29(28-22)21-7-2-1-3-8-21)14-26-27-23(30)16-9-11-20(25)12-10-16/h1-15H,25H2,(H,27,30)/b26-14-.
What are the key properties of 4-amino-N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
4-amino-N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 415.88 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 9071101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).