2-[[(1-ethylpyrazol-3-yl)methylamino]methyl]benzoic acid;hydrochloride

C14H18ClN3O2 — CID 126966178

IUPAC2-[[(1-ethylpyrazol-3-yl)methylamino]methyl]benzoic acid;hydrochloride
SMILESCCn1ccc(CNCc2ccccc2C(=O)O)n1.Cl
InChIInChI=1S/C14H17N3O2.ClH/c1-2-17-8-7-12(16-17)10-15-9-11-5-3-4-6-13(11)14(18)19;/h3-8,15H,2,9-10H2,1H3,(H,18,19);1H
InChIKeyVIVYQBDLBWXBRA-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.31
Rot. Bonds6

About 2-[[(1-ethylpyrazol-3-yl)methylamino]methyl]benzoic acid;hydrochloride

2-[[(1-ethylpyrazol-3-yl)methylamino]methyl]benzoic acid;hydrochloride (PubChem CID 126966178) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-[[(1-ethylpyrazol-3-yl)methylamino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[(1-ethylpyrazol-3-yl)methylamino]methyl]benzoic acid;hydrochloride
PubChem CID126966178
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name2-[[(1-ethylpyrazol-3-yl)methylamino]methyl]benzoic acid;hydrochloride
SMILESCCn1ccc(CNCc2ccccc2C(=O)O)n1.Cl
InChIInChI=1S/C14H17N3O2.ClH/c1-2-17-8-7-12(16-17)10-15-9-11-5-3-4-6-13(11)14(18)19;/h3-8,15H,2,9-10H2,1H3,(H,18,19);1H
InChIKeyVIVYQBDLBWXBRA-UHFFFAOYSA-N
XLogP2.31
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid
CID 146135814
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CID 19331013
N-[(1-ethylpyrazol-3-yl)methyl]-2-methylbenzamide
CID 4865656
2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid
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2-[[(1-ethyl-3-methylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride
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2-[[[1-(2-methylpropyl)pyrazol-3-yl]methylamino]methyl]phenol;hydrochloride
CID 126965242
2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methyl]benzoic acid;hydrochloride
CID 126966228
N-[(1-ethylpyrazol-3-yl)methyl]-3-phenylpropanamide
CID 19330999
4-[[(1-propylpyrazol-3-yl)methylamino]methyl]benzene-1,3-diol;hydrochloride
CID 126964545
N-[(1-ethylpyrazol-3-yl)methyl]pentan-1-amine;hydrochloride
CID 126968027
2-[[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]methyl]benzoic acid
CID 19621343
2-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzoic acid;dihydrochloride
CID 17215973

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-ethylpyrazol-3-yl)methylamino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 2-[[(1-ethylpyrazol-3-yl)methylamino]methyl]benzoic acid;hydrochloride (CID 126966178) is 2-[[(1-ethylpyrazol-3-yl)methylamino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 2-[[(1-ethylpyrazol-3-yl)methylamino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 2-[[(1-ethylpyrazol-3-yl)methylamino]methyl]benzoic acid;hydrochloride is CCn1ccc(CNCc2ccccc2C(=O)O)n1.Cl.
What is the InChIKey of 2-[[(1-ethylpyrazol-3-yl)methylamino]methyl]benzoic acid;hydrochloride?
The InChIKey is VIVYQBDLBWXBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2.ClH/c1-2-17-8-7-12(16-17)10-15-9-11-5-3-4-6-13(11)14(18)19;/h3-8,15H,2,9-10H2,1H3,(H,18,19);1H.
What are the key properties of 2-[[(1-ethylpyrazol-3-yl)methylamino]methyl]benzoic acid;hydrochloride?
2-[[(1-ethylpyrazol-3-yl)methylamino]methyl]benzoic acid;hydrochloride has a molecular weight of 295.77 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-ethylpyrazol-3-yl)methylamino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 126966178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).