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

C15H19N3O2 — CID 64772306

IUPAC(1-propan-2-ylpyrazol-3-yl)methyl 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2ccn(C(C)C)n2)cc1N
InChIInChI=1S/C15H19N3O2/c1-10(2)18-7-6-13(17-18)9-20-15(19)12-5-4-11(3)14(16)8-12/h4-8,10H,9,16H2,1-3H3
InChIKeyRAVZIEXFHHFILP-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.71
Rot. Bonds4

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

(1-propan-2-ylpyrazol-3-yl)methyl 3-amino-4-methylbenzoate (PubChem CID 64772306) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (1-propan-2-ylpyrazol-3-yl)methyl 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name(1-propan-2-ylpyrazol-3-yl)methyl 3-amino-4-methylbenzoate
PubChem CID64772306
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(1-propan-2-ylpyrazol-3-yl)methyl 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2ccn(C(C)C)n2)cc1N
InChIInChI=1S/C15H19N3O2/c1-10(2)18-7-6-13(17-18)9-20-15(19)12-5-4-11(3)14(16)8-12/h4-8,10H,9,16H2,1-3H3
InChIKeyRAVZIEXFHHFILP-UHFFFAOYSA-N
XLogP2.71
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.71
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

(1-propan-2-ylpyrazol-3-yl)methyl 4-amino-5-methylthiophene-2-carboxylate
CID 64772473
(1-propan-2-ylpyrazol-3-yl)methyl 2-aminobenzoate
CID 64772466
(1-propan-2-ylpyrazol-3-yl)methyl 5-amino-2-fluorobenzoate
CID 64772472
(1-butan-2-ylpyrazol-3-yl)methyl 3-aminobenzoate
CID 64777071
(2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate
CID 63450626
N'-hydroxy-4-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzenecarboximidamide
CID 107656724
(4-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665526
(4-cyanophenyl)methyl 3-amino-4-methylbenzoate
CID 60665494
2-methylpentyl 3-amino-4-methylbenzoate
CID 62265210
[2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
CID 60665621
(2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665539
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906

Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylpyrazol-3-yl)methyl 3-amino-4-methylbenzoate?
The IUPAC name of (1-propan-2-ylpyrazol-3-yl)methyl 3-amino-4-methylbenzoate (CID 64772306) is (1-propan-2-ylpyrazol-3-yl)methyl 3-amino-4-methylbenzoate.
What is the SMILES notation for (1-propan-2-ylpyrazol-3-yl)methyl 3-amino-4-methylbenzoate?
The canonical SMILES for (1-propan-2-ylpyrazol-3-yl)methyl 3-amino-4-methylbenzoate is Cc1ccc(C(=O)OCc2ccn(C(C)C)n2)cc1N.
What is the InChIKey of (1-propan-2-ylpyrazol-3-yl)methyl 3-amino-4-methylbenzoate?
The InChIKey is RAVZIEXFHHFILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10(2)18-7-6-13(17-18)9-20-15(19)12-5-4-11(3)14(16)8-12/h4-8,10H,9,16H2,1-3H3.
What are the key properties of (1-propan-2-ylpyrazol-3-yl)methyl 3-amino-4-methylbenzoate?
(1-propan-2-ylpyrazol-3-yl)methyl 3-amino-4-methylbenzoate has a molecular weight of 273.34 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylpyrazol-3-yl)methyl 3-amino-4-methylbenzoate is sourced from PubChem (CID 64772306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).