(1-propan-2-ylpyrazol-3-yl)methyl 2-aminobenzoate

C14H17N3O2 — CID 64772466

IUPAC(1-propan-2-ylpyrazol-3-yl)methyl 2-aminobenzoate
SMILESCC(C)n1ccc(COC(=O)c2ccccc2N)n1
InChIInChI=1S/C14H17N3O2/c1-10(2)17-8-7-11(16-17)9-19-14(18)12-5-3-4-6-13(12)15/h3-8,10H,9,15H2,1-2H3
InChIKeyNAWPKQXLHAVMNG-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.40
Rot. Bonds4

About (1-propan-2-ylpyrazol-3-yl)methyl 2-aminobenzoate

(1-propan-2-ylpyrazol-3-yl)methyl 2-aminobenzoate (PubChem CID 64772466) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is (1-propan-2-ylpyrazol-3-yl)methyl 2-aminobenzoate.

Molecular Properties

Compound Name(1-propan-2-ylpyrazol-3-yl)methyl 2-aminobenzoate
PubChem CID64772466
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name(1-propan-2-ylpyrazol-3-yl)methyl 2-aminobenzoate
SMILESCC(C)n1ccc(COC(=O)c2ccccc2N)n1
InChIInChI=1S/C14H17N3O2/c1-10(2)17-8-7-11(16-17)9-19-14(18)12-5-3-4-6-13(12)15/h3-8,10H,9,15H2,1-2H3
InChIKeyNAWPKQXLHAVMNG-UHFFFAOYSA-N
XLogP2.40
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.40
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 5-amino-2-fluorobenzoate
CID 64772472
3-amino-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid
CID 107077483
(1-propan-2-ylpyrazol-3-yl)methyl 3-amino-4-methylbenzoate
CID 64772306
(1-propan-2-ylpyrazol-3-yl)methyl 4-amino-5-methylthiophene-2-carboxylate
CID 64772473
2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid
CID 82827376
[(2S)-2-amino-3-methylbutyl] 2-aminobenzoate
CID 10977037
(1-butan-2-ylpyrazol-3-yl)methyl 3-aminobenzoate
CID 64777071
1-amino-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
CID 116548395
4-methylpentan-2-yl 2-aminobenzoate
CID 61278616
2-trimethylsilylethyl 2-aminobenzoate
CID 154264553
ethyl 4-amino-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-3-carboxylate
CID 107344799
1-(diethylamino)ethyl 2-aminobenzoate
CID 174645415

Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylpyrazol-3-yl)methyl 2-aminobenzoate?
The IUPAC name of (1-propan-2-ylpyrazol-3-yl)methyl 2-aminobenzoate (CID 64772466) is (1-propan-2-ylpyrazol-3-yl)methyl 2-aminobenzoate.
What is the SMILES notation for (1-propan-2-ylpyrazol-3-yl)methyl 2-aminobenzoate?
The canonical SMILES for (1-propan-2-ylpyrazol-3-yl)methyl 2-aminobenzoate is CC(C)n1ccc(COC(=O)c2ccccc2N)n1.
What is the InChIKey of (1-propan-2-ylpyrazol-3-yl)methyl 2-aminobenzoate?
The InChIKey is NAWPKQXLHAVMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10(2)17-8-7-11(16-17)9-19-14(18)12-5-3-4-6-13(12)15/h3-8,10H,9,15H2,1-2H3.
What are the key properties of (1-propan-2-ylpyrazol-3-yl)methyl 2-aminobenzoate?
(1-propan-2-ylpyrazol-3-yl)methyl 2-aminobenzoate has a molecular weight of 259.31 g/mol, XLogP of 2.40, 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 2-aminobenzoate is sourced from PubChem (CID 64772466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).