1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid

C14H16N2O2 — CID 117362743

IUPAC1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid
SMILESCC(C)c1cccc(-c2cc(C(=O)O)nn2C)c1
InChIInChI=1S/C14H16N2O2/c1-9(2)10-5-4-6-11(7-10)13-8-12(14(17)18)15-16(13)3/h4-9H,1-3H3,(H,17,18)
InChIKeyBXLUJKVQZCZDSW-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.91
Rot. Bonds3

About 1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid

1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid (PubChem CID 117362743) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid
PubChem CID117362743
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid
SMILESCC(C)c1cccc(-c2cc(C(=O)O)nn2C)c1
InChIInChI=1S/C14H16N2O2/c1-9(2)10-5-4-6-11(7-10)13-8-12(14(17)18)15-16(13)3/h4-9H,1-3H3,(H,17,18)
InChIKeyBXLUJKVQZCZDSW-UHFFFAOYSA-N
XLogP2.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 115111390
5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 71292511
1-methyl-5-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)pyrazole-3-carboxylic acid
CID 117480854
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
5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117419463
5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117414983
1-methyl-5-[3-(2-methylprop-2-enoxy)phenyl]pyrazole-3-carboxylic acid
CID 117433561
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
1-methyl-5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]pyrazole-3-carboxylic acid
CID 117487067

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid (CID 117362743) is 1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid is CC(C)c1cccc(-c2cc(C(=O)O)nn2C)c1.
What is the InChIKey of 1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is BXLUJKVQZCZDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9(2)10-5-4-6-11(7-10)13-8-12(14(17)18)15-16(13)3/h4-9H,1-3H3,(H,17,18).
What are the key properties of 1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid?
1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 117362743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).