1-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxyiminomethyl]-5-phenoxypyrazole-3-carboxylic acid

C24H25N3O6 — CID 139595041

IUPAC1-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxyiminomethyl]-5-phenoxypyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(C=NOCc2ccc(C(=O)OC(C)(C)C)cc2)c1Oc1ccccc1
InChIInChI=1S/C24H25N3O6/c1-24(2,3)33-23(30)17-12-10-16(11-13-17)15-31-25-14-19-20(22(28)29)26-27(4)21(19)32-18-8-6-5-7-9-18/h5-14H,15H2,1-4H3,(H,28,29)
InChIKeyGEWJDLJSXFWWRY-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.42
Rot. Bonds8

About 1-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxyiminomethyl]-5-phenoxypyrazole-3-carboxylic acid

1-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxyiminomethyl]-5-phenoxypyrazole-3-carboxylic acid (PubChem CID 139595041) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is 1-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxyiminomethyl]-5-phenoxypyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxyiminomethyl]-5-phenoxypyrazole-3-carboxylic acid
PubChem CID139595041
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name1-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxyiminomethyl]-5-phenoxypyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(C=NOCc2ccc(C(=O)OC(C)(C)C)cc2)c1Oc1ccccc1
InChIInChI=1S/C24H25N3O6/c1-24(2,3)33-23(30)17-12-10-16(11-13-17)15-31-25-14-19-20(22(28)29)26-27(4)21(19)32-18-8-6-5-7-9-18/h5-14H,15H2,1-4H3,(H,28,29)
InChIKeyGEWJDLJSXFWWRY-UHFFFAOYSA-N
XLogP4.42
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.42
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'}

Analyze 1-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxyiminomethyl]-5-phenoxypyrazole-3-carboxylic 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

Fenpyroximate
CID 9576412
Fenpyroximate, (Z)-
CID 6002001
Benzoic acid, 4-(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methyleneaminooxymethyl-, 1,1-dimethylethyl ester
CID 107760
(Z)-Fenpyroximate (free acid)
CID 101126861
CID 139597085
CID 139597085
Fenpyroximate M-20
CID 139597984
1-[[2-[(2,4-Difluorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11406237
1-[[3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid
CID 42601290
Ethyl 1-(2-hydroxy-3-phenoxypropyl)-3-phenylpyrazole-5-carboxylate
CID 44420124
2-[3,5-Dimethyl-1-[[4-(phenoxymethyl)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 86766695
Ethyl 5-(4-methylbenzoyloxy)-1-phenyl-1H-pyrazole-3-carboxylate
CID 15991390
1-[[3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxylic acid
CID 24816517

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxyiminomethyl]-5-phenoxypyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxyiminomethyl]-5-phenoxypyrazole-3-carboxylic acid (CID 139595041) is 1-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxyiminomethyl]-5-phenoxypyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxyiminomethyl]-5-phenoxypyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxyiminomethyl]-5-phenoxypyrazole-3-carboxylic acid is Cn1nc(C(=O)O)c(C=NOCc2ccc(C(=O)OC(C)(C)C)cc2)c1Oc1ccccc1.
What is the InChIKey of 1-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxyiminomethyl]-5-phenoxypyrazole-3-carboxylic acid?
The InChIKey is GEWJDLJSXFWWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-24(2,3)33-23(30)17-12-10-16(11-13-17)15-31-25-14-19-20(22(28)29)26-27(4)21(19)32-18-8-6-5-7-9-18/h5-14H,15H2,1-4H3,(H,28,29).
What are the key properties of 1-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxyiminomethyl]-5-phenoxypyrazole-3-carboxylic acid?
1-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxyiminomethyl]-5-phenoxypyrazole-3-carboxylic acid has a molecular weight of 451.48 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxyiminomethyl]-5-phenoxypyrazole-3-carboxylic acid is sourced from PubChem (CID 139595041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).