5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid

C14H16N2O3 — CID 115111390

IUPAC5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cccc(C(C)(C)O)c1
InChIInChI=1S/C14H16N2O3/c1-14(2,19)10-6-4-5-9(7-10)12-8-11(13(17)18)15-16(12)3/h4-8,19H,1-3H3,(H,17,18)
InChIKeyLNUVHZSDKJUNQL-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.01
Rot. Bonds3

About 5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid

5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 115111390) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID115111390
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cccc(C(C)(C)O)c1
InChIInChI=1S/C14H16N2O3/c1-14(2,19)10-6-4-5-9(7-10)12-8-11(13(17)18)15-16(12)3/h4-8,19H,1-3H3,(H,17,18)
InChIKeyLNUVHZSDKJUNQL-UHFFFAOYSA-N
XLogP2.01
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid
CID 117362743
5-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111141
5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 115111437
5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 71292511
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117461912
1-methyl-5-[3-(2-methylprop-2-enoxy)phenyl]pyrazole-3-carboxylic acid
CID 117433561
5-(furan-2-yl)-1-methylpyrazole-3-carboxylic acid
CID 7537639
1-methyl-5-quinoxalin-6-ylpyrazole-3-carboxylic acid
CID 117388457
5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117357211
5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117419287
5-(4-tert-butylisoquinolin-7-yl)-1-methylpyrazole-3-carboxylic acid
CID 117494173

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid (CID 115111390) is 5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1cccc(C(C)(C)O)c1.
What is the InChIKey of 5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is LNUVHZSDKJUNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-14(2,19)10-6-4-5-9(7-10)12-8-11(13(17)18)15-16(12)3/h4-8,19H,1-3H3,(H,17,18).
What are the key properties of 5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 115111390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).