1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid

C16H20N2O2 — CID 82306371

IUPAC1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
SMILESCc1ccc(C)c(Cn2nc(C(C)C)cc2C(=O)O)c1
InChIInChI=1S/C16H20N2O2/c1-10(2)14-8-15(16(19)20)18(17-14)9-13-7-11(3)5-6-12(13)4/h5-8,10H,9H2,1-4H3,(H,19,20)
InChIKeyYTLYNZGGYBWVRL-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.37
Rot. Bonds4

About 1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid

1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 82306371) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID82306371
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
SMILESCc1ccc(C)c(Cn2nc(C(C)C)cc2C(=O)O)c1
InChIInChI=1S/C16H20N2O2/c1-10(2)14-8-15(16(19)20)18(17-14)9-13-7-11(3)5-6-12(13)4/h5-8,10H,9H2,1-4H3,(H,19,20)
InChIKeyYTLYNZGGYBWVRL-UHFFFAOYSA-N
XLogP3.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306375
1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306829
3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 2662201
3-ethyl-1-[(2-methylphenyl)methyl]pyrazole-5-carboxylic acid
CID 82294116
1-[(2,5-dimethylphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103344
1-(2-methoxyethyl)-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82284276
1-[1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one
CID 62728566
1-(2,5-dimethylphenyl)-4-methylpentan-2-one
CID 61481922
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61481801
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid
CID 91871540
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345602
1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid
CID 91871325

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid (CID 82306371) is 1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid is Cc1ccc(C)c(Cn2nc(C(C)C)cc2C(=O)O)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is YTLYNZGGYBWVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10(2)14-8-15(16(19)20)18(17-14)9-13-7-11(3)5-6-12(13)4/h5-8,10H,9H2,1-4H3,(H,19,20).
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid?
1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 82306371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).