4-(2-methylpyrazol-3-yl)-4-oxobutanoic acid

C8H10N2O3 — CID 82407999

IUPAC4-(2-methylpyrazol-3-yl)-4-oxobutanoic acid
SMILESCn1nccc1C(=O)CCC(=O)O
InChIInChI=1S/C8H10N2O3/c1-10-6(4-5-9-10)7(11)2-3-8(12)13/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeyMOIKDWSNPWJSTJ-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.47
Rot. Bonds4

About 4-(2-methylpyrazol-3-yl)-4-oxobutanoic acid

4-(2-methylpyrazol-3-yl)-4-oxobutanoic acid (PubChem CID 82407999) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 4-(2-methylpyrazol-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-methylpyrazol-3-yl)-4-oxobutanoic acid
PubChem CID82407999
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name4-(2-methylpyrazol-3-yl)-4-oxobutanoic acid
SMILESCn1nccc1C(=O)CCC(=O)O
InChIInChI=1S/C8H10N2O3/c1-10-6(4-5-9-10)7(11)2-3-8(12)13/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeyMOIKDWSNPWJSTJ-UHFFFAOYSA-N
XLogP0.47
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one
CID 58394964
3-(dimethylamino)-1-(2-methylpyrazol-3-yl)propan-1-one
CID 115345752
1-(2-methylpyrazol-3-yl)dodecan-1-one
CID 114972635
3-(diethylamino)-1-(2-methylpyrazol-3-yl)propan-1-one
CID 79078086
1-(2-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one
CID 105084216
6-amino-4,4-dimethyl-1-(2-methylpyrazol-3-yl)hexan-1-one
CID 116574723
3-(4-aminophenyl)-1-(2-methylpyrazol-3-yl)propan-1-one
CID 116605383
3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile
CID 82417604
3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 54926839
2-(2-carboxyethyl)pyrazole-3-carboxylic acid
CID 19494074
4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentane-1,3-dione
CID 106758284
1-(2-methylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103146766

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpyrazol-3-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-methylpyrazol-3-yl)-4-oxobutanoic acid (CID 82407999) is 4-(2-methylpyrazol-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-methylpyrazol-3-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-methylpyrazol-3-yl)-4-oxobutanoic acid is Cn1nccc1C(=O)CCC(=O)O.
What is the InChIKey of 4-(2-methylpyrazol-3-yl)-4-oxobutanoic acid?
The InChIKey is MOIKDWSNPWJSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-10-6(4-5-9-10)7(11)2-3-8(12)13/h4-5H,2-3H2,1H3,(H,12,13).
What are the key properties of 4-(2-methylpyrazol-3-yl)-4-oxobutanoic acid?
4-(2-methylpyrazol-3-yl)-4-oxobutanoic acid has a molecular weight of 182.18 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpyrazol-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 82407999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).