3-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid

C14H16N2O3 — CID 115111313

IUPAC3-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESCC(C)(CO)c1cccc(-c2cc(C(=O)O)[nH]n2)c1
InChIInChI=1S/C14H16N2O3/c1-14(2,8-17)10-5-3-4-9(6-10)11-7-12(13(18)19)16-15-11/h3-7,17H,8H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyGRROKVJZVDQCQX-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.04
Rot. Bonds4

About 3-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid

3-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 115111313) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID115111313
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESCC(C)(CO)c1cccc(-c2cc(C(=O)O)[nH]n2)c1
InChIInChI=1S/C14H16N2O3/c1-14(2,8-17)10-5-3-4-9(6-10)11-7-12(13(18)19)16-15-11/h3-7,17H,8H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyGRROKVJZVDQCQX-UHFFFAOYSA-N
XLogP2.04
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane
CID 143798874
3-(4-methyl-3-phenylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117446021
3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117419417
3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111319
3-[3-(2-methoxypropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111283
3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3521834
2-hydroxy-1-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-one
CID 70930857
methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
CID 121205112
3-(3-phenyl-4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117491617
3-[4-(2,2-difluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117419278
3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117329834
3-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117459650

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid (CID 115111313) is 3-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid is CC(C)(CO)c1cccc(-c2cc(C(=O)O)[nH]n2)c1.
What is the InChIKey of 3-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is GRROKVJZVDQCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-14(2,8-17)10-5-3-4-9(6-10)11-7-12(13(18)19)16-15-11/h3-7,17H,8H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 3-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid?
3-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 115111313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).