methyl 2-aminobenzoate;5-methyl-2-phenyl-4H-pyrazol-3-one

C18H19N3O3 — CID 68644743

IUPACmethyl 2-aminobenzoate;5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1.COC(=O)c1ccccc1N
InChIInChI=1S/C10H10N2O.C8H9NO2/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9;1-11-8(10)6-4-2-3-5-7(6)9/h2-6H,7H2,1H3;2-5H,9H2,1H3
InChIKeyHSXCRQGGFPGWJP-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.85
Rot. Bonds2

About methyl 2-aminobenzoate;5-methyl-2-phenyl-4H-pyrazol-3-one

methyl 2-aminobenzoate;5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 68644743) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is methyl 2-aminobenzoate;5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Namemethyl 2-aminobenzoate;5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID68644743
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Namemethyl 2-aminobenzoate;5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1.COC(=O)c1ccccc1N
InChIInChI=1S/C10H10N2O.C8H9NO2/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9;1-11-8(10)6-4-2-3-5-7(6)9/h2-6H,7H2,1H3;2-5H,9H2,1H3
InChIKeyHSXCRQGGFPGWJP-UHFFFAOYSA-N
XLogP2.85
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 2-aminobenzoate;5-methyl-2-phenyl-4H-pyrazol-3-one 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

1-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-3-phenylurea
CID 27234834
4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride
CID 10776232
2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride
CID 74892069
N-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]acetamide
CID 820347
hydrogen sulfite;methyl 2-aminobenzoate
CID 175096987
4-aminobenzoic acid;methyl 2-aminobenzoate
CID 174874321
methyl 2-(2-aminobenzoyl)benzoate
CID 83381352
ethyl (2R,3R)-2-hydroxy-3-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]-4-phenylbutanoate
CID 71073723
methyl 2-amino-4-(2-phenyl-3,4-dihydropyrazol-5-yl)benzoate
CID 54229212
2-[3-(aminomethyl)phenyl]-5-methyl-4H-pyrazol-3-one
CID 82506511
2-(2-anilinobenzoyl)-5-methyl-4H-pyrazol-3-one
CID 12669433
2-[4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one
CID 68739720

Frequently Asked Questions

What is the IUPAC name of methyl 2-aminobenzoate;5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of methyl 2-aminobenzoate;5-methyl-2-phenyl-4H-pyrazol-3-one (CID 68644743) is methyl 2-aminobenzoate;5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for methyl 2-aminobenzoate;5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for methyl 2-aminobenzoate;5-methyl-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1.COC(=O)c1ccccc1N.
What is the InChIKey of methyl 2-aminobenzoate;5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is HSXCRQGGFPGWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O.C8H9NO2/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9;1-11-8(10)6-4-2-3-5-7(6)9/h2-6H,7H2,1H3;2-5H,9H2,1H3.
What are the key properties of methyl 2-aminobenzoate;5-methyl-2-phenyl-4H-pyrazol-3-one?
methyl 2-aminobenzoate;5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 325.37 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-aminobenzoate;5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 68644743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).