3-(4-methoxyphenyl)-1-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-4-carboxamide

C27H26N4O5 — CID 155515933

IUPAC3-(4-methoxyphenyl)-1-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C27H26N4O5/c1-33-21-12-10-19(11-13-21)25-22(17-31(30-25)20-8-6-5-7-9-20)27(32)29-28-16-18-14-23(34-2)26(36-4)24(15-18)35-3/h5-17H,1-4H3,(H,29,32)/b28-16+
InChIKeyKXKLJBTWHLPRRV-LQKURTRISA-N
MW486.53 g/mol
LogP4.34
Rot. Bonds9

About 3-(4-methoxyphenyl)-1-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-4-carboxamide

3-(4-methoxyphenyl)-1-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-4-carboxamide (PubChem CID 155515933) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-4-carboxamide
PubChem CID155515933
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Name3-(4-methoxyphenyl)-1-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C27H26N4O5/c1-33-21-12-10-19(11-13-21)25-22(17-31(30-25)20-8-6-5-7-9-20)27(32)29-28-16-18-14-23(34-2)26(36-4)24(15-18)35-3/h5-17H,1-4H3,(H,29,32)/b28-16+
InChIKeyKXKLJBTWHLPRRV-LQKURTRISA-N
XLogP4.34
TPSA96.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-1-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-4-carboxamide (CID 155515933) is 3-(4-methoxyphenyl)-1-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-1-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-4-carboxamide?
The InChIKey is KXKLJBTWHLPRRV-LQKURTRISA-N. The full InChI is InChI=1S/C27H26N4O5/c1-33-21-12-10-19(11-13-21)25-22(17-31(30-25)20-8-6-5-7-9-20)27(32)29-28-16-18-14-23(34-2)26(36-4)24(15-18)35-3/h5-17H,1-4H3,(H,29,32)/b28-16+.
What are the key properties of 3-(4-methoxyphenyl)-1-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-4-carboxamide?
3-(4-methoxyphenyl)-1-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-4-carboxamide has a molecular weight of 486.53 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-4-carboxamide is sourced from PubChem (CID 155515933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).