2-[[(1-cyclopentylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride

C16H20ClN3O2 — CID 126968275

IUPAC2-[[(1-cyclopentylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccccc1CNc1cnn(C2CCCC2)c1
InChIInChI=1S/C16H19N3O2.ClH/c20-16(21)15-8-4-1-5-12(15)9-17-13-10-18-19(11-13)14-6-2-3-7-14;/h1,4-5,8,10-11,14,17H,2-3,6-7,9H2,(H,20,21);1H
InChIKeyXYLCMSQXBWPPFY-UHFFFAOYSA-N
MW321.81 g/mol
LogP3.73
Rot. Bonds5

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

2-[[(1-cyclopentylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride (PubChem CID 126968275) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 2-[[(1-cyclopentylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[(1-cyclopentylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride
PubChem CID126968275
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name2-[[(1-cyclopentylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccccc1CNc1cnn(C2CCCC2)c1
InChIInChI=1S/C16H19N3O2.ClH/c20-16(21)15-8-4-1-5-12(15)9-17-13-10-18-19(11-13)14-6-2-3-7-14;/h1,4-5,8,10-11,14,17H,2-3,6-7,9H2,(H,20,21);1H
InChIKeyXYLCMSQXBWPPFY-UHFFFAOYSA-N
XLogP3.73
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopentyl-N-[(2,5-difluorophenyl)methyl]pyrazol-4-amine;hydrochloride
CID 126964844
2-[(cyclohexylamino)methyl]benzoic acid;hydrochloride
CID 17156907
1-cyclopentyl-N-[(2-methylpyrazol-3-yl)methyl]pyrazol-4-amine
CID 122166520
1-cyclopentyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]pyrazol-4-amine
CID 122169226
1-cyclopentyl-N-[(2-ethylpyrazol-3-yl)methyl]pyrazol-4-amine;hydrochloride
CID 126965671
1-cyclopentyl-N-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-amine;hydrochloride
CID 126967855
2-[(cyclohexylamino)methyl]benzoic acid
CID 17156908
1-cyclopentyl-N-[(4-ethoxyphenyl)methyl]pyrazol-4-amine
CID 122168086
1-cyclopentyl-N-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-amine
CID 122166829
2-[(cyclopentyloxyamino)methyl]benzoic acid
CID 103262137
1-benzyl-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
CID 90597826
2-[(thiophen-3-ylamino)methyl]benzoic acid
CID 103255817

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-cyclopentylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 2-[[(1-cyclopentylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride (CID 126968275) is 2-[[(1-cyclopentylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 2-[[(1-cyclopentylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 2-[[(1-cyclopentylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccccc1CNc1cnn(C2CCCC2)c1.
What is the InChIKey of 2-[[(1-cyclopentylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride?
The InChIKey is XYLCMSQXBWPPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2.ClH/c20-16(21)15-8-4-1-5-12(15)9-17-13-10-18-19(11-13)14-6-2-3-7-14;/h1,4-5,8,10-11,14,17H,2-3,6-7,9H2,(H,20,21);1H.
What are the key properties of 2-[[(1-cyclopentylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride?
2-[[(1-cyclopentylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride has a molecular weight of 321.81 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-cyclopentylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 126968275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).