methyl 3-amino-4-(3-propan-2-ylpyrazol-1-yl)benzoate

C14H17N3O2 — CID 62489860

IUPACmethyl 3-amino-4-(3-propan-2-ylpyrazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2ccc(C(C)C)n2)c(N)c1
InChIInChI=1S/C14H17N3O2/c1-9(2)12-6-7-17(16-12)13-5-4-10(8-11(13)15)14(18)19-3/h4-9H,15H2,1-3H3
InChIKeyRNYJHCDJFQPPGJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.36
Rot. Bonds3

About methyl 3-amino-4-(3-propan-2-ylpyrazol-1-yl)benzoate

methyl 3-amino-4-(3-propan-2-ylpyrazol-1-yl)benzoate (PubChem CID 62489860) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 3-amino-4-(3-propan-2-ylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(3-propan-2-ylpyrazol-1-yl)benzoate
PubChem CID62489860
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl 3-amino-4-(3-propan-2-ylpyrazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2ccc(C(C)C)n2)c(N)c1
InChIInChI=1S/C14H17N3O2/c1-9(2)12-6-7-17(16-12)13-5-4-10(8-11(13)15)14(18)19-3/h4-9H,15H2,1-3H3
InChIKeyRNYJHCDJFQPPGJ-UHFFFAOYSA-N
XLogP2.36
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.36
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

ethyl 4-amino-3-(3-propan-2-ylpyrazol-1-yl)benzoate
CID 82795971
1-[3-fluoro-4-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanone
CID 62488830
5-fluoro-4-methoxy-2-(3-propan-2-ylpyrazol-1-yl)aniline
CID 55215306
ethyl 1-(2-amino-4-methoxycarbonylphenyl)pyrazole-4-carboxylate
CID 81494413
methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537177
1-[2-amino-4-(methylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 82999798
3-amino-4-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid
CID 64783070
methyl 1-[2-amino-4-(ethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 82990708
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
1-[2-amino-4-(methylcarbamoyl)phenyl]-N,N-dimethylpyrazole-3-carboxamide
CID 82992414
methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
CID 53213974

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(3-propan-2-ylpyrazol-1-yl)benzoate?
The IUPAC name of methyl 3-amino-4-(3-propan-2-ylpyrazol-1-yl)benzoate (CID 62489860) is methyl 3-amino-4-(3-propan-2-ylpyrazol-1-yl)benzoate.
What is the SMILES notation for methyl 3-amino-4-(3-propan-2-ylpyrazol-1-yl)benzoate?
The canonical SMILES for methyl 3-amino-4-(3-propan-2-ylpyrazol-1-yl)benzoate is COC(=O)c1ccc(-n2ccc(C(C)C)n2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(3-propan-2-ylpyrazol-1-yl)benzoate?
The InChIKey is RNYJHCDJFQPPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9(2)12-6-7-17(16-12)13-5-4-10(8-11(13)15)14(18)19-3/h4-9H,15H2,1-3H3.
What are the key properties of methyl 3-amino-4-(3-propan-2-ylpyrazol-1-yl)benzoate?
methyl 3-amino-4-(3-propan-2-ylpyrazol-1-yl)benzoate has a molecular weight of 259.31 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(3-propan-2-ylpyrazol-1-yl)benzoate is sourced from PubChem (CID 62489860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).