4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid

C27H20N4O5 — CID 155815743

IUPAC4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid
SMILESCOc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C27H20N4O5/c1-35-22-12-8-20(9-13-22)29-28-15-19-16-31(21-10-6-17(7-11-21)26(32)33)30-25(19)23-14-18-4-2-3-5-24(18)36-27(23)34/h2-16,29H,1H3,(H,32,33)/b28-15+
InChIKeyBXFGEZHMRYZMSR-RWPZCVJISA-N
MW480.48 g/mol
LogP4.80
Rot. Bonds7

About 4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid

4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid (PubChem CID 155815743) has the molecular formula C27H20N4O5 and a molecular weight of 480.48 g/mol. Its IUPAC name is 4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid
PubChem CID155815743
Molecular FormulaC27H20N4O5
Molecular Weight480.48 g/mol
Exact Mass480.14
IUPAC Name4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid
SMILESCOc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C27H20N4O5/c1-35-22-12-8-20(9-13-22)29-28-15-19-16-31(21-10-6-17(7-11-21)26(32)33)30-25(19)23-14-18-4-2-3-5-24(18)36-27(23)34/h2-16,29H,1H3,(H,32,33)/b28-15+
InChIKeyBXFGEZHMRYZMSR-RWPZCVJISA-N
XLogP4.80
TPSA118.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one
CID 71900301
2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide
CID 6903034
2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 75460469
N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 5234334
3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one
CID 9014471
3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 5083663
3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one
CID 2319465
N-(4-acetylphenyl)-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide
CID 2398116
N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1288654
N,N-dimethyl-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide
CID 2140151
ethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5337244
3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 56520937

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid (CID 155815743) is 4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid is COc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of 4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid?
The InChIKey is BXFGEZHMRYZMSR-RWPZCVJISA-N. The full InChI is InChI=1S/C27H20N4O5/c1-35-22-12-8-20(9-13-22)29-28-15-19-16-31(21-10-6-17(7-11-21)26(32)33)30-25(19)23-14-18-4-2-3-5-24(18)36-27(23)34/h2-16,29H,1H3,(H,32,33)/b28-15+.
What are the key properties of 4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid?
4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid has a molecular weight of 480.48 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 155815743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).