3-(3,3-dimethyl-5-oxopyrazolidin-1-yl)benzoic acid

C12H14N2O3 — CID 105494170

IUPAC3-(3,3-dimethyl-5-oxopyrazolidin-1-yl)benzoic acid
SMILESCC1(C)CC(=O)N(c2cccc(C(=O)O)c2)N1
InChIInChI=1S/C12H14N2O3/c1-12(2)7-10(15)14(13-12)9-5-3-4-8(6-9)11(16)17/h3-6,13H,7H2,1-2H3,(H,16,17)
InChIKeyCVDJVUXYGYVDQV-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.40
Rot. Bonds2

About 3-(3,3-dimethyl-5-oxopyrazolidin-1-yl)benzoic acid

3-(3,3-dimethyl-5-oxopyrazolidin-1-yl)benzoic acid (PubChem CID 105494170) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-(3,3-dimethyl-5-oxopyrazolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(3,3-dimethyl-5-oxopyrazolidin-1-yl)benzoic acid
PubChem CID105494170
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-(3,3-dimethyl-5-oxopyrazolidin-1-yl)benzoic acid
SMILESCC1(C)CC(=O)N(c2cccc(C(=O)O)c2)N1
InChIInChI=1S/C12H14N2O3/c1-12(2)7-10(15)14(13-12)9-5-3-4-8(6-9)11(16)17/h3-6,13H,7H2,1-2H3,(H,16,17)
InChIKeyCVDJVUXYGYVDQV-UHFFFAOYSA-N
XLogP1.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(2,5-dioxopiperazin-1-yl)benzoic acid
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3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)benzoic acid
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3-(2-oxopiperidin-1-yl)benzoic acid
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3-(5-oxo-4,6-diazaspiro[2.4]heptan-6-yl)benzoic acid
CID 105490516
3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7026148
3-(2,2,3,3-tetramethylpiperidin-1-yl)benzoic acid
CID 91305743
3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)benzoic acid
CID 11836675
benzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 158284461
3-[(15S,19S)-1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid
CID 1275043
3-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-5-oxopyrazolidin-1-yl)benzoic acid?
The IUPAC name of 3-(3,3-dimethyl-5-oxopyrazolidin-1-yl)benzoic acid (CID 105494170) is 3-(3,3-dimethyl-5-oxopyrazolidin-1-yl)benzoic acid.
What is the SMILES notation for 3-(3,3-dimethyl-5-oxopyrazolidin-1-yl)benzoic acid?
The canonical SMILES for 3-(3,3-dimethyl-5-oxopyrazolidin-1-yl)benzoic acid is CC1(C)CC(=O)N(c2cccc(C(=O)O)c2)N1.
What is the InChIKey of 3-(3,3-dimethyl-5-oxopyrazolidin-1-yl)benzoic acid?
The InChIKey is CVDJVUXYGYVDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-12(2)7-10(15)14(13-12)9-5-3-4-8(6-9)11(16)17/h3-6,13H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(3,3-dimethyl-5-oxopyrazolidin-1-yl)benzoic acid?
3-(3,3-dimethyl-5-oxopyrazolidin-1-yl)benzoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-5-oxopyrazolidin-1-yl)benzoic acid is sourced from PubChem (CID 105494170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).