1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid

C10H14N2O3 — CID 121200111

IUPAC1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid
SMILESCC(C)(C)C(=O)Cn1cc(C(=O)O)cn1
InChIInChI=1S/C10H14N2O3/c1-10(2,3)8(13)6-12-5-7(4-11-12)9(14)15/h4-5H,6H2,1-3H3,(H,14,15)
InChIKeyPIHKFHIZDCIKEZ-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.20
Rot. Bonds3

About 1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid

1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid (PubChem CID 121200111) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid
PubChem CID121200111
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid
SMILESCC(C)(C)C(=O)Cn1cc(C(=O)O)cn1
InChIInChI=1S/C10H14N2O3/c1-10(2,3)8(13)6-12-5-7(4-11-12)9(14)15/h4-5H,6H2,1-3H3,(H,14,15)
InChIKeyPIHKFHIZDCIKEZ-UHFFFAOYSA-N
XLogP1.20
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(Z)-3-chloro-2-methylprop-2-enyl]pyrazole-4-carboxylic acid
CID 106438903
1-[(E)-but-2-enyl]pyrazole-4-carboxylic acid
CID 43565379
1-(2-methylidenebutyl)pyrazole-4-carboxylic acid
CID 66045018
1-(2,2-difluoropropyl)pyrazole-4-carboxylic acid
CID 84662382
1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622293
1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502529
1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622294
1-(cyanomethyl)pyrazole-4-carboxylic acid
CID 43565339
1-(2-morpholin-4-yl-2-oxoethyl)pyrazole-4-carboxylic acid
CID 19622291
1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622340
1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid
CID 162751377
1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622343

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid (CID 121200111) is 1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid is CC(C)(C)C(=O)Cn1cc(C(=O)O)cn1.
What is the InChIKey of 1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid?
The InChIKey is PIHKFHIZDCIKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-10(2,3)8(13)6-12-5-7(4-11-12)9(14)15/h4-5H,6H2,1-3H3,(H,14,15).
What are the key properties of 1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid?
1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 121200111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).