2-methyl-2-[4-(1H-pyrazol-4-ylmethylamino)phenyl]propanoic acid

C14H17N3O2 — CID 166253327

IUPAC2-methyl-2-[4-(1H-pyrazol-4-ylmethylamino)phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NCc2cn[nH]c2)cc1
InChIInChI=1S/C14H17N3O2/c1-14(2,13(18)19)11-3-5-12(6-4-11)15-7-10-8-16-17-9-10/h3-6,8-9,15H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyGOULHSXFFKFJSA-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.38
Rot. Bonds5

About 2-methyl-2-[4-(1H-pyrazol-4-ylmethylamino)phenyl]propanoic acid

2-methyl-2-[4-(1H-pyrazol-4-ylmethylamino)phenyl]propanoic acid (PubChem CID 166253327) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-methyl-2-[4-(1H-pyrazol-4-ylmethylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(1H-pyrazol-4-ylmethylamino)phenyl]propanoic acid
PubChem CID166253327
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-methyl-2-[4-(1H-pyrazol-4-ylmethylamino)phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NCc2cn[nH]c2)cc1
InChIInChI=1S/C14H17N3O2/c1-14(2,13(18)19)11-3-5-12(6-4-11)15-7-10-8-16-17-9-10/h3-6,8-9,15H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyGOULHSXFFKFJSA-UHFFFAOYSA-N
XLogP2.38
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)butanamide
CID 62677107
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CID 54897544
4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid
CID 122032650
2-methyl-2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid
CID 10059881
N-(1H-pyrazol-4-ylmethyl)naphthalen-2-amine
CID 62022596
methyl 2-methyl-2-[4-(pyridin-3-ylmethylamino)phenyl]propanoate
CID 75500018
4-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 60736168
2-[4-[(2-ethoxyacetyl)amino]phenyl]-2-methylpropanoic acid
CID 80554890
5-(1H-pyrazol-4-ylmethylamino)pyridine-2-carbonitrile
CID 115490190
2-[4-[(2-methoxy-2-oxoethyl)carbamoylamino]phenyl]-2-methylpropanoic acid
CID 80549262
5-(propylamino)-N-(1H-pyrazol-4-ylmethyl)pyridine-2-carboxamide
CID 104641010
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CID 80645593

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(1H-pyrazol-4-ylmethylamino)phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(1H-pyrazol-4-ylmethylamino)phenyl]propanoic acid (CID 166253327) is 2-methyl-2-[4-(1H-pyrazol-4-ylmethylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(1H-pyrazol-4-ylmethylamino)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(1H-pyrazol-4-ylmethylamino)phenyl]propanoic acid is CC(C)(C(=O)O)c1ccc(NCc2cn[nH]c2)cc1.
What is the InChIKey of 2-methyl-2-[4-(1H-pyrazol-4-ylmethylamino)phenyl]propanoic acid?
The InChIKey is GOULHSXFFKFJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,13(18)19)11-3-5-12(6-4-11)15-7-10-8-16-17-9-10/h3-6,8-9,15H,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-2-[4-(1H-pyrazol-4-ylmethylamino)phenyl]propanoic acid?
2-methyl-2-[4-(1H-pyrazol-4-ylmethylamino)phenyl]propanoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(1H-pyrazol-4-ylmethylamino)phenyl]propanoic acid is sourced from PubChem (CID 166253327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).