2-hydroxy-5-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzoic acid

C17H23N3O3 — CID 46998164

IUPAC2-hydroxy-5-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzoic acid
SMILESCC(C)CN(Cc1ccc(O)c(C(=O)O)c1)Cc1cnn(C)c1
InChIInChI=1S/C17H23N3O3/c1-12(2)8-20(11-14-7-18-19(3)9-14)10-13-4-5-16(21)15(6-13)17(22)23/h4-7,9,12,21H,8,10-11H2,1-3H3,(H,22,23)
InChIKeyUAQGVIKQZUOTTA-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.48
Rot. Bonds7

About 2-hydroxy-5-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzoic acid

2-hydroxy-5-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzoic acid (PubChem CID 46998164) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-hydroxy-5-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzoic acid
PubChem CID46998164
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name2-hydroxy-5-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzoic acid
SMILESCC(C)CN(Cc1ccc(O)c(C(=O)O)c1)Cc1cnn(C)c1
InChIInChI=1S/C17H23N3O3/c1-12(2)8-20(11-14-7-18-19(3)9-14)10-13-4-5-16(21)15(6-13)17(22)23/h4-7,9,12,21H,8,10-11H2,1-3H3,(H,22,23)
InChIKeyUAQGVIKQZUOTTA-UHFFFAOYSA-N
XLogP2.48
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1H-pyrazol-1-ylmethyl)benzoic acid
CID 1263648
(2-hydroxy-5-isopropylphenyl)(1-phenyl-1H-pyrazol-4-yl)methanone
CID 902212
(2-hydroxy-5-methylphenyl)(1-phenyl-1H-pyrazol-4-yl)methanone
CID 688698
3-Fluoro-2-hydroxy-5-(1-methylpyrazol-4-yl)benzaldehyde
CID 59599806
2-hydroxy-5-methyl-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37394414
N-ethyl-2-hydroxy-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47466877
2-[1-(2-Hydroxy-5-methylbenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 84593854
4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzoic acid
CID 1084932
(2-Hydroxy-5-methylphenyl)-[1-(4-methylphenyl)pyrazol-4-yl]methanone
CID 32068063
1-(2-Hydroxyphenyl)-3-(pyrazol-1-yl)propan-1-one
CID 12024865
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-hydroxy-3,5-diisopropyl-N-methylbenzamide
CID 91769825
5-[(5-Tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoic acid
CID 167398382

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzoic acid (CID 46998164) is 2-hydroxy-5-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzoic acid is CC(C)CN(Cc1ccc(O)c(C(=O)O)c1)Cc1cnn(C)c1.
What is the InChIKey of 2-hydroxy-5-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzoic acid?
The InChIKey is UAQGVIKQZUOTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12(2)8-20(11-14-7-18-19(3)9-14)10-13-4-5-16(21)15(6-13)17(22)23/h4-7,9,12,21H,8,10-11H2,1-3H3,(H,22,23).
What are the key properties of 2-hydroxy-5-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzoic acid?
2-hydroxy-5-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzoic acid has a molecular weight of 317.39 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 46998164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).