methyl 2-amino-4-(2-phenyl-3,4-dihydropyrazol-5-yl)benzoate

C17H17N3O2 — CID 54229212

IUPACmethyl 2-amino-4-(2-phenyl-3,4-dihydropyrazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(C2=NN(c3ccccc3)CC2)cc1N
InChIInChI=1S/C17H17N3O2/c1-22-17(21)14-8-7-12(11-15(14)18)16-9-10-20(19-16)13-5-3-2-4-6-13/h2-8,11H,9-10,18H2,1H3
InChIKeyQIASOQOYZNUPFY-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.67
Rot. Bonds3

About methyl 2-amino-4-(2-phenyl-3,4-dihydropyrazol-5-yl)benzoate

methyl 2-amino-4-(2-phenyl-3,4-dihydropyrazol-5-yl)benzoate (PubChem CID 54229212) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 2-amino-4-(2-phenyl-3,4-dihydropyrazol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(2-phenyl-3,4-dihydropyrazol-5-yl)benzoate
PubChem CID54229212
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Namemethyl 2-amino-4-(2-phenyl-3,4-dihydropyrazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(C2=NN(c3ccccc3)CC2)cc1N
InChIInChI=1S/C17H17N3O2/c1-22-17(21)14-8-7-12(11-15(14)18)16-9-10-20(19-16)13-5-3-2-4-6-13/h2-8,11H,9-10,18H2,1H3
InChIKeyQIASOQOYZNUPFY-UHFFFAOYSA-N
XLogP2.67
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-phenylbenzoate
CID 53412316
2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate
CID 159000318
methyl 2-amino-4-[2-[ethyl(methyl)amino]phenyl]benzoate
CID 58508765
methyl 2-aminobenzoate;5-methyl-2-phenyl-4H-pyrazol-3-one
CID 68644743
methyl 2-amino-4-(5-chloro-3-pyridinyl)benzoate
CID 176898810
3-(3-amino-4-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460854
[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 66866495
methyl 2-amino-4-benzamidobenzoate
CID 23466425
methyl 2-amino-4-methyl-5-phenylbenzoate
CID 113445321
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2,5-dimethoxybenzoate
CID 7587084
methyl 2-amino-4-tert-butylbenzoate
CID 45089764
2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;(3-amino-4-methoxycarbonylphenyl)boronic acid
CID 162108740

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(2-phenyl-3,4-dihydropyrazol-5-yl)benzoate?
The IUPAC name of methyl 2-amino-4-(2-phenyl-3,4-dihydropyrazol-5-yl)benzoate (CID 54229212) is methyl 2-amino-4-(2-phenyl-3,4-dihydropyrazol-5-yl)benzoate.
What is the SMILES notation for methyl 2-amino-4-(2-phenyl-3,4-dihydropyrazol-5-yl)benzoate?
The canonical SMILES for methyl 2-amino-4-(2-phenyl-3,4-dihydropyrazol-5-yl)benzoate is COC(=O)c1ccc(C2=NN(c3ccccc3)CC2)cc1N.
What is the InChIKey of methyl 2-amino-4-(2-phenyl-3,4-dihydropyrazol-5-yl)benzoate?
The InChIKey is QIASOQOYZNUPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-22-17(21)14-8-7-12(11-15(14)18)16-9-10-20(19-16)13-5-3-2-4-6-13/h2-8,11H,9-10,18H2,1H3.
What are the key properties of methyl 2-amino-4-(2-phenyl-3,4-dihydropyrazol-5-yl)benzoate?
methyl 2-amino-4-(2-phenyl-3,4-dihydropyrazol-5-yl)benzoate has a molecular weight of 295.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(2-phenyl-3,4-dihydropyrazol-5-yl)benzoate is sourced from PubChem (CID 54229212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).