3-[(1-methylpyrazol-4-yl)methylamino]-2-propan-2-yloxybenzoic acid

C15H19N3O3 — CID 166237731

IUPAC3-[(1-methylpyrazol-4-yl)methylamino]-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1c(NCc2cnn(C)c2)cccc1C(=O)O
InChIInChI=1S/C15H19N3O3/c1-10(2)21-14-12(15(19)20)5-4-6-13(14)16-7-11-8-17-18(3)9-11/h4-6,8-10,16H,7H2,1-3H3,(H,19,20)
InChIKeyLXSIYMWETVIYMS-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.52
Rot. Bonds6

About 3-[(1-methylpyrazol-4-yl)methylamino]-2-propan-2-yloxybenzoic acid

3-[(1-methylpyrazol-4-yl)methylamino]-2-propan-2-yloxybenzoic acid (PubChem CID 166237731) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-4-yl)methylamino]-2-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-[(1-methylpyrazol-4-yl)methylamino]-2-propan-2-yloxybenzoic acid
PubChem CID166237731
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name3-[(1-methylpyrazol-4-yl)methylamino]-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1c(NCc2cnn(C)c2)cccc1C(=O)O
InChIInChI=1S/C15H19N3O3/c1-10(2)21-14-12(15(19)20)5-4-6-13(14)16-7-11-8-17-18(3)9-11/h4-6,8-10,16H,7H2,1-3H3,(H,19,20)
InChIKeyLXSIYMWETVIYMS-UHFFFAOYSA-N
XLogP2.52
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yloxypyridin-3-amine
CID 61375775
2-fluoro-6-[(1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 79522275
N,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 43734492
1-[(1-methylpyrazol-4-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106766904
2-[(1-methylpyrazol-4-yl)methylamino]phenol
CID 19614710
2-methyl-2-[2-[(1-methylpyrazol-4-yl)methylamino]phenyl]propanoic acid
CID 82539391
3-methyl-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
CID 54929892
2-(2,2-difluoroethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 71917733
2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid
CID 61210168
2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600445
2-ethylsulfonyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 43738150
2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 19624669

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-4-yl)methylamino]-2-propan-2-yloxybenzoic acid?
The IUPAC name of 3-[(1-methylpyrazol-4-yl)methylamino]-2-propan-2-yloxybenzoic acid (CID 166237731) is 3-[(1-methylpyrazol-4-yl)methylamino]-2-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-[(1-methylpyrazol-4-yl)methylamino]-2-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-[(1-methylpyrazol-4-yl)methylamino]-2-propan-2-yloxybenzoic acid is CC(C)Oc1c(NCc2cnn(C)c2)cccc1C(=O)O.
What is the InChIKey of 3-[(1-methylpyrazol-4-yl)methylamino]-2-propan-2-yloxybenzoic acid?
The InChIKey is LXSIYMWETVIYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-10(2)21-14-12(15(19)20)5-4-6-13(14)16-7-11-8-17-18(3)9-11/h4-6,8-10,16H,7H2,1-3H3,(H,19,20).
What are the key properties of 3-[(1-methylpyrazol-4-yl)methylamino]-2-propan-2-yloxybenzoic acid?
3-[(1-methylpyrazol-4-yl)methylamino]-2-propan-2-yloxybenzoic acid has a molecular weight of 289.34 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-4-yl)methylamino]-2-propan-2-yloxybenzoic acid is sourced from PubChem (CID 166237731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).