methyl 4-amino-3-(1-ethylpyrazol-4-yl)benzoate

C13H15N3O2 — CID 156613093

IUPACmethyl 4-amino-3-(1-ethylpyrazol-4-yl)benzoate
SMILESCCn1cc(-c2cc(C(=O)OC)ccc2N)cn1
InChIInChI=1S/C13H15N3O2/c1-3-16-8-10(7-15-16)11-6-9(13(17)18-2)4-5-12(11)14/h4-8H,3,14H2,1-2H3
InChIKeyZDLREBPZSHHJJP-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.94
Rot. Bonds3

About methyl 4-amino-3-(1-ethylpyrazol-4-yl)benzoate

methyl 4-amino-3-(1-ethylpyrazol-4-yl)benzoate (PubChem CID 156613093) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 4-amino-3-(1-ethylpyrazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(1-ethylpyrazol-4-yl)benzoate
PubChem CID156613093
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Namemethyl 4-amino-3-(1-ethylpyrazol-4-yl)benzoate
SMILESCCn1cc(-c2cc(C(=O)OC)ccc2N)cn1
InChIInChI=1S/C13H15N3O2/c1-3-16-8-10(7-15-16)11-6-9(13(17)18-2)4-5-12(11)14/h4-8H,3,14H2,1-2H3
InChIKeyZDLREBPZSHHJJP-UHFFFAOYSA-N
XLogP1.94
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.94
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 4-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbenzoate
CID 103569294
ethyl 4-amino-3-[(1-ethylpyrazol-4-yl)amino]benzoate
CID 82785137
methyl 2-(1-ethylpyrazol-4-yl)-1,3-thiazole-5-carboxylate
CID 103570067
methyl 4-amino-3-[(2-ethylpyrazol-3-yl)methylamino]benzoate
CID 174198225
(1-ethylpyrazol-4-yl)methyl 3-amino-4-chlorobenzoate
CID 62127696
ethyl 4-amino-3-(6-methoxy-3-pyridinyl)benzoate
CID 121271500
methyl 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate
CID 141359201
4-(1-ethylpyrazol-4-yl)-2-N-oxidobenzene-1,2-diamine
CID 140961395
ethyl 1-(2-amino-4-methoxycarbonylphenyl)pyrazole-4-carboxylate
CID 81494413
methyl 5-[[(1-ethylpyrazol-4-yl)amino]methyl]furan-2-carboxylate
CID 43777055
4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline
CID 171116020
3-chloro-4-(1-ethylpyrazol-4-yl)aniline
CID 107615727

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(1-ethylpyrazol-4-yl)benzoate?
The IUPAC name of methyl 4-amino-3-(1-ethylpyrazol-4-yl)benzoate (CID 156613093) is methyl 4-amino-3-(1-ethylpyrazol-4-yl)benzoate.
What is the SMILES notation for methyl 4-amino-3-(1-ethylpyrazol-4-yl)benzoate?
The canonical SMILES for methyl 4-amino-3-(1-ethylpyrazol-4-yl)benzoate is CCn1cc(-c2cc(C(=O)OC)ccc2N)cn1.
What is the InChIKey of methyl 4-amino-3-(1-ethylpyrazol-4-yl)benzoate?
The InChIKey is ZDLREBPZSHHJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-16-8-10(7-15-16)11-6-9(13(17)18-2)4-5-12(11)14/h4-8H,3,14H2,1-2H3.
What are the key properties of methyl 4-amino-3-(1-ethylpyrazol-4-yl)benzoate?
methyl 4-amino-3-(1-ethylpyrazol-4-yl)benzoate has a molecular weight of 245.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(1-ethylpyrazol-4-yl)benzoate is sourced from PubChem (CID 156613093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).