3-[[(1-butyl-3-methylpyrazol-4-yl)methylamino]methyl]benzoic acid

C17H23N3O2 — CID 122032383

IUPAC3-[[(1-butyl-3-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
SMILESCCCCn1cc(CNCc2cccc(C(=O)O)c2)c(C)n1
InChIInChI=1S/C17H23N3O2/c1-3-4-8-20-12-16(13(2)19-20)11-18-10-14-6-5-7-15(9-14)17(21)22/h5-7,9,12,18H,3-4,8,10-11H2,1-2H3,(H,21,22)
InChIKeyADWCBBOPPHBZLA-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.98
Rot. Bonds8

About 3-[[(1-butyl-3-methylpyrazol-4-yl)methylamino]methyl]benzoic acid

3-[[(1-butyl-3-methylpyrazol-4-yl)methylamino]methyl]benzoic acid (PubChem CID 122032383) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[[(1-butyl-3-methylpyrazol-4-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1-butyl-3-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
PubChem CID122032383
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name3-[[(1-butyl-3-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
SMILESCCCCn1cc(CNCc2cccc(C(=O)O)c2)c(C)n1
InChIInChI=1S/C17H23N3O2/c1-3-4-8-20-12-16(13(2)19-20)11-18-10-14-6-5-7-15(9-14)17(21)22/h5-7,9,12,18H,3-4,8,10-11H2,1-2H3,(H,21,22)
InChIKeyADWCBBOPPHBZLA-UHFFFAOYSA-N
XLogP2.98
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2-butoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 122030752
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-phenylmethanamine;hydrochloride
CID 126963926
3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid
CID 84761692
1-(4-fluorophenyl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]methanamine
CID 122166228
3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 103230071
3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid
CID 84761697
1-(1-ethyl-3-methylpyrazol-4-yl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 126965255
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
1-(4-methoxyphenyl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]methanamine
CID 122166231
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822
3-[(nonanoylamino)methyl]benzoic acid
CID 60894775

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-butyl-3-methylpyrazol-4-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(1-butyl-3-methylpyrazol-4-yl)methylamino]methyl]benzoic acid (CID 122032383) is 3-[[(1-butyl-3-methylpyrazol-4-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1-butyl-3-methylpyrazol-4-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(1-butyl-3-methylpyrazol-4-yl)methylamino]methyl]benzoic acid is CCCCn1cc(CNCc2cccc(C(=O)O)c2)c(C)n1.
What is the InChIKey of 3-[[(1-butyl-3-methylpyrazol-4-yl)methylamino]methyl]benzoic acid?
The InChIKey is ADWCBBOPPHBZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-3-4-8-20-12-16(13(2)19-20)11-18-10-14-6-5-7-15(9-14)17(21)22/h5-7,9,12,18H,3-4,8,10-11H2,1-2H3,(H,21,22).
What are the key properties of 3-[[(1-butyl-3-methylpyrazol-4-yl)methylamino]methyl]benzoic acid?
3-[[(1-butyl-3-methylpyrazol-4-yl)methylamino]methyl]benzoic acid has a molecular weight of 301.39 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-butyl-3-methylpyrazol-4-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 122032383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).