3-(5-amino-3-tert-butylpyrazol-1-yl)-2-methylbenzoic acid;hydrochloride

C15H20ClN3O2 — CID 69113717

IUPAC3-(5-amino-3-tert-butylpyrazol-1-yl)-2-methylbenzoic acid;hydrochloride
SMILESCc1c(C(=O)O)cccc1-n1nc(C(C)(C)C)cc1N.Cl
InChIInChI=1S/C15H19N3O2.ClH/c1-9-10(14(19)20)6-5-7-11(9)18-13(16)8-12(17-18)15(2,3)4;/h5-8H,16H2,1-4H3,(H,19,20);1H
InChIKeyQARVBXNCRRDEBW-UHFFFAOYSA-N
MW309.80 g/mol
LogP3.18
Rot. Bonds2

About 3-(5-amino-3-tert-butylpyrazol-1-yl)-2-methylbenzoic acid;hydrochloride

3-(5-amino-3-tert-butylpyrazol-1-yl)-2-methylbenzoic acid;hydrochloride (PubChem CID 69113717) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 3-(5-amino-3-tert-butylpyrazol-1-yl)-2-methylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-(5-amino-3-tert-butylpyrazol-1-yl)-2-methylbenzoic acid;hydrochloride
PubChem CID69113717
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name3-(5-amino-3-tert-butylpyrazol-1-yl)-2-methylbenzoic acid;hydrochloride
SMILESCc1c(C(=O)O)cccc1-n1nc(C(C)(C)C)cc1N.Cl
InChIInChI=1S/C15H19N3O2.ClH/c1-9-10(14(19)20)6-5-7-11(9)18-13(16)8-12(17-18)15(2,3)4;/h5-8H,16H2,1-4H3,(H,19,20);1H
InChIKeyQARVBXNCRRDEBW-UHFFFAOYSA-N
XLogP3.18
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-3-tert-butylpyrazol-1-yl)-2-methylbenzoic acid;hydrochloride?
The IUPAC name of 3-(5-amino-3-tert-butylpyrazol-1-yl)-2-methylbenzoic acid;hydrochloride (CID 69113717) is 3-(5-amino-3-tert-butylpyrazol-1-yl)-2-methylbenzoic acid;hydrochloride.
What is the SMILES notation for 3-(5-amino-3-tert-butylpyrazol-1-yl)-2-methylbenzoic acid;hydrochloride?
The canonical SMILES for 3-(5-amino-3-tert-butylpyrazol-1-yl)-2-methylbenzoic acid;hydrochloride is Cc1c(C(=O)O)cccc1-n1nc(C(C)(C)C)cc1N.Cl.
What is the InChIKey of 3-(5-amino-3-tert-butylpyrazol-1-yl)-2-methylbenzoic acid;hydrochloride?
The InChIKey is QARVBXNCRRDEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2.ClH/c1-9-10(14(19)20)6-5-7-11(9)18-13(16)8-12(17-18)15(2,3)4;/h5-8H,16H2,1-4H3,(H,19,20);1H.
What are the key properties of 3-(5-amino-3-tert-butylpyrazol-1-yl)-2-methylbenzoic acid;hydrochloride?
3-(5-amino-3-tert-butylpyrazol-1-yl)-2-methylbenzoic acid;hydrochloride has a molecular weight of 309.80 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-3-tert-butylpyrazol-1-yl)-2-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 69113717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).