1-[(4-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyrazole-3-carboxamide

C28H23ClN6O2 — CID 1027705

About 1-[(4-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyrazole-3-carboxamide

1-[(4-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyrazole-3-carboxamide (PubChem CID 1027705) has the molecular formula C28H23ClN6O2 and a molecular weight of 510.99 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyrazole-3-carboxamide
• PubChem CID: 1027705
• Molecular Formula: C28H23ClN6O2
• Molecular Weight: 510.99 g/mol
• Exact Mass: 510.16
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyrazole-3-carboxamide
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1
• InChI: InChI=1S/C28H23ClN6O2/c1-37-25-13-9-21(10-14-25)27-22(19-35(33-27)24-5-3-2-4-6-24)17-30-31-28(36)26-15-16-34(32-26)18-20-7-11-23(29)12-8-20/h2-17,19H,18H2,1H3,(H,31,36)
• InChIKey: XVTJXGDGTFAYIL-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.99
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyrazole-3-carboxamide?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyrazole-3-carboxamide (CID 1027705) is 1-[(4-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyrazole-3-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyrazole-3-carboxamide?

The InChIKey is XVTJXGDGTFAYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN6O2/c1-37-25-13-9-21(10-14-25)27-22(19-35(33-27)24-5-3-2-4-6-24)17-30-31-28(36)26-15-16-34(32-26)18-20-7-11-23(29)12-8-20/h2-17,19H,18H2,1H3,(H,31,36).

What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyrazole-3-carboxamide?

1-[(4-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyrazole-3-carboxamide has a molecular weight of 510.99 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 1027705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).