2-[[(1-ethyl-3-methylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride

C14H18ClN3O2 — CID 126966296

IUPAC2-[[(1-ethyl-3-methylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride
SMILESCCn1cc(NCc2ccccc2C(=O)O)c(C)n1.Cl
InChIInChI=1S/C14H17N3O2.ClH/c1-3-17-9-13(10(2)16-17)15-8-11-6-4-5-7-12(11)14(18)19;/h4-7,9,15H,3,8H2,1-2H3,(H,18,19);1H
InChIKeyBQSNUVIYFCDHKY-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.94
Rot. Bonds5

About 2-[[(1-ethyl-3-methylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride

2-[[(1-ethyl-3-methylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride (PubChem CID 126966296) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-[[(1-ethyl-3-methylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[(1-ethyl-3-methylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride
PubChem CID126966296
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name2-[[(1-ethyl-3-methylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride
SMILESCCn1cc(NCc2ccccc2C(=O)O)c(C)n1.Cl
InChIInChI=1S/C14H17N3O2.ClH/c1-3-17-9-13(10(2)16-17)15-8-11-6-4-5-7-12(11)14(18)19;/h4-7,9,15H,3,8H2,1-2H3,(H,18,19);1H
InChIKeyBQSNUVIYFCDHKY-UHFFFAOYSA-N
XLogP2.94
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1-ethyl-3-methylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 2-[[(1-ethyl-3-methylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride (CID 126966296) is 2-[[(1-ethyl-3-methylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 2-[[(1-ethyl-3-methylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 2-[[(1-ethyl-3-methylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride is CCn1cc(NCc2ccccc2C(=O)O)c(C)n1.Cl.
What is the InChIKey of 2-[[(1-ethyl-3-methylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride?
The InChIKey is BQSNUVIYFCDHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2.ClH/c1-3-17-9-13(10(2)16-17)15-8-11-6-4-5-7-12(11)14(18)19;/h4-7,9,15H,3,8H2,1-2H3,(H,18,19);1H.
What are the key properties of 2-[[(1-ethyl-3-methylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride?
2-[[(1-ethyl-3-methylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride has a molecular weight of 295.77 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-ethyl-3-methylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 126966296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).