2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methyl]benzoic acid;hydrochloride

C14H18ClN3O2 — CID 126966228

IUPAC2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methyl]benzoic acid;hydrochloride
SMILESCCn1nc(C)cc1NCc1ccccc1C(=O)O.Cl
InChIInChI=1S/C14H17N3O2.ClH/c1-3-17-13(8-10(2)16-17)15-9-11-6-4-5-7-12(11)14(18)19;/h4-8,15H,3,9H2,1-2H3,(H,18,19);1H
InChIKeyUJVKXCCLVWHOOP-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.94
Rot. Bonds5

About 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methyl]benzoic acid;hydrochloride

2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methyl]benzoic acid;hydrochloride (PubChem CID 126966228) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methyl]benzoic acid;hydrochloride
PubChem CID126966228
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methyl]benzoic acid;hydrochloride
SMILESCCn1nc(C)cc1NCc1ccccc1C(=O)O.Cl
InChIInChI=1S/C14H17N3O2.ClH/c1-3-17-13(8-10(2)16-17)15-9-11-6-4-5-7-12(11)14(18)19;/h4-8,15H,3,9H2,1-2H3,(H,18,19);1H
InChIKeyUJVKXCCLVWHOOP-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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Related Compounds

2-[[(1-ethyl-3-methylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride
CID 126966296
3-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methyl]phenol
CID 122168788
2-ethyl-N-(furan-2-ylmethyl)-5-methylpyrazol-3-amine
CID 122168955
2-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-5-methylpyrazol-3-amine;hydrochloride
CID 126967956
2-[[(1-ethylpyrazol-3-yl)methylamino]methyl]benzoic acid;hydrochloride
CID 126966178
methyl 2-[(2-ethyl-5-methylpyrazol-3-yl)amino]acetate
CID 154882023
2-(2,4-dimethylphenyl)-N-(2-ethyl-5-methylpyrazol-3-yl)acetamide
CID 45284669
2-[(2-propylanilino)methyl]benzoic acid
CID 103246196
N-[(2,3-difluorophenyl)methyl]-2,5-dimethylpyrazol-3-amine;hydrochloride
CID 126968043
2-[(3-bromo-5-methylanilino)methyl]benzoic acid
CID 107584215
2-chloro-N-(2-ethyl-5-methylpyrazol-3-yl)acetamide
CID 69192332
2-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid
CID 103267517

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methyl]benzoic acid;hydrochloride (CID 126966228) is 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methyl]benzoic acid;hydrochloride is CCn1nc(C)cc1NCc1ccccc1C(=O)O.Cl.
What is the InChIKey of 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methyl]benzoic acid;hydrochloride?
The InChIKey is UJVKXCCLVWHOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2.ClH/c1-3-17-13(8-10(2)16-17)15-9-11-6-4-5-7-12(11)14(18)19;/h4-8,15H,3,9H2,1-2H3,(H,18,19);1H.
What are the key properties of 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methyl]benzoic acid;hydrochloride?
2-[[(2-ethyl-5-methylpyrazol-3-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-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 126966228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).