(5-amino-3-tert-butylpyrazol-1-yl) benzoate

C14H17N3O2 — CID 174482075

IUPAC(5-amino-3-tert-butylpyrazol-1-yl) benzoate
SMILESCC(C)(C)c1cc(N)n(OC(=O)c2ccccc2)n1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)11-9-12(15)17(16-11)19-13(18)10-7-5-4-6-8-10/h4-9H,15H2,1-3H3
InChIKeySTRKXAJKFLTCQZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.03
Rot. Bonds2

About (5-amino-3-tert-butylpyrazol-1-yl) benzoate

(5-amino-3-tert-butylpyrazol-1-yl) benzoate (PubChem CID 174482075) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is (5-amino-3-tert-butylpyrazol-1-yl) benzoate.

Molecular Properties

Compound Name(5-amino-3-tert-butylpyrazol-1-yl) benzoate
PubChem CID174482075
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name(5-amino-3-tert-butylpyrazol-1-yl) benzoate
SMILESCC(C)(C)c1cc(N)n(OC(=O)c2ccccc2)n1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)11-9-12(15)17(16-11)19-13(18)10-7-5-4-6-8-10/h4-9H,15H2,1-3H3
InChIKeySTRKXAJKFLTCQZ-UHFFFAOYSA-N
XLogP2.03
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-Cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl] benzoate
CID 174681013
4-(3-amino-1H-pyrazol-5-yl)benzoic acid
CID 22241670
Methyl 4-(3-amino-1H-pyrazol-5-YL)benzoate
CID 57342040
methyl 4-(3-amino-5-tert-butyl-1H-pyrazol-4-yl)benzoate
CID 68875854
3-[2-(5-amino-1H-pyrazol-3-yl)ethyl]benzoic acid
CID 68876075
4-(3-amino-1H-pyrazol-5-yl)pentan-2-yl benzoate
CID 123424645
[2-(3-amino-1H-pyrazol-5-yl)-3-methylpiperidin-1-yl] benzoate
CID 147480135
[(3-amino-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino] benzoate
CID 148890067
1-Benzylperoxy-5-tert-butylpyrazol-3-amine
CID 157041725
[(2-Tert-butyl-5-methylpyrazol-3-yl)amino] benzoate
CID 169980741
[[1-Tert-butyl-3-(3-oxocyclopentyl)pyrazol-5-yl]amino] benzoate
CID 170073708
[(1-Tert-butyl-3-cyclopent-3-en-1-ylpyrazol-5-yl)amino] benzoate
CID 170126167

Frequently Asked Questions

What is the IUPAC name of (5-amino-3-tert-butylpyrazol-1-yl) benzoate?
The IUPAC name of (5-amino-3-tert-butylpyrazol-1-yl) benzoate (CID 174482075) is (5-amino-3-tert-butylpyrazol-1-yl) benzoate.
What is the SMILES notation for (5-amino-3-tert-butylpyrazol-1-yl) benzoate?
The canonical SMILES for (5-amino-3-tert-butylpyrazol-1-yl) benzoate is CC(C)(C)c1cc(N)n(OC(=O)c2ccccc2)n1.
What is the InChIKey of (5-amino-3-tert-butylpyrazol-1-yl) benzoate?
The InChIKey is STRKXAJKFLTCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,3)11-9-12(15)17(16-11)19-13(18)10-7-5-4-6-8-10/h4-9H,15H2,1-3H3.
What are the key properties of (5-amino-3-tert-butylpyrazol-1-yl) benzoate?
(5-amino-3-tert-butylpyrazol-1-yl) benzoate has a molecular weight of 259.31 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-tert-butylpyrazol-1-yl) benzoate is sourced from PubChem (CID 174482075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).