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

C15H19N3O2 — CID 64777071

IUPAC(1-butan-2-ylpyrazol-3-yl)methyl 3-aminobenzoate
SMILESCCC(C)n1ccc(COC(=O)c2cccc(N)c2)n1
InChIInChI=1S/C15H19N3O2/c1-3-11(2)18-8-7-14(17-18)10-20-15(19)12-5-4-6-13(16)9-12/h4-9,11H,3,10,16H2,1-2H3
InChIKeyKRXAPXUHNIEDGM-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.79
Rot. Bonds5

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

(1-butan-2-ylpyrazol-3-yl)methyl 3-aminobenzoate (PubChem CID 64777071) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (1-butan-2-ylpyrazol-3-yl)methyl 3-aminobenzoate.

Molecular Properties

Compound Name(1-butan-2-ylpyrazol-3-yl)methyl 3-aminobenzoate
PubChem CID64777071
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(1-butan-2-ylpyrazol-3-yl)methyl 3-aminobenzoate
SMILESCCC(C)n1ccc(COC(=O)c2cccc(N)c2)n1
InChIInChI=1S/C15H19N3O2/c1-3-11(2)18-8-7-14(17-18)10-20-15(19)12-5-4-6-13(16)9-12/h4-9,11H,3,10,16H2,1-2H3
InChIKeyKRXAPXUHNIEDGM-UHFFFAOYSA-N
XLogP2.79
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.79
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-[3-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanone
CID 64801500
5-amino-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzamide
CID 106956243
(1-propan-2-ylpyrazol-3-yl)methyl 3-amino-4-methylbenzoate
CID 64772306
2-methylpropyl 3-aminobenzoate
CID 15914844
3-[(1-butan-2-ylpyrazol-3-yl)methoxy]-2-methylphenol
CID 64783416
(2-methyltetrazol-5-yl)methyl 3-aminobenzoate
CID 107052103
(1-propan-2-ylpyrazol-3-yl)methyl 5-amino-2-fluorobenzoate
CID 64772472
methyl 4-amino-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
CID 64799579
(1-pentan-3-ylpyrazol-3-yl)methyl 4-amino-1-methylpyrrole-2-carboxylate
CID 64778440
benzyl 3-aminobenzoate;methanol
CID 142867139
(1-propan-2-ylpyrazol-3-yl)methyl 2-aminobenzoate
CID 64772466
3-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
CID 64799429

Frequently Asked Questions

What is the IUPAC name of (1-butan-2-ylpyrazol-3-yl)methyl 3-aminobenzoate?
The IUPAC name of (1-butan-2-ylpyrazol-3-yl)methyl 3-aminobenzoate (CID 64777071) is (1-butan-2-ylpyrazol-3-yl)methyl 3-aminobenzoate.
What is the SMILES notation for (1-butan-2-ylpyrazol-3-yl)methyl 3-aminobenzoate?
The canonical SMILES for (1-butan-2-ylpyrazol-3-yl)methyl 3-aminobenzoate is CCC(C)n1ccc(COC(=O)c2cccc(N)c2)n1.
What is the InChIKey of (1-butan-2-ylpyrazol-3-yl)methyl 3-aminobenzoate?
The InChIKey is KRXAPXUHNIEDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-11(2)18-8-7-14(17-18)10-20-15(19)12-5-4-6-13(16)9-12/h4-9,11H,3,10,16H2,1-2H3.
What are the key properties of (1-butan-2-ylpyrazol-3-yl)methyl 3-aminobenzoate?
(1-butan-2-ylpyrazol-3-yl)methyl 3-aminobenzoate has a molecular weight of 273.34 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butan-2-ylpyrazol-3-yl)methyl 3-aminobenzoate is sourced from PubChem (CID 64777071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).