2-[5-methyl-1,3-di(propan-2-yl)pyrazol-4-yl]acetic acid

C12H20N2O2 — CID 144506279

IUPAC2-[5-methyl-1,3-di(propan-2-yl)pyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(C(C)C)nn1C(C)C
InChIInChI=1S/C12H20N2O2/c1-7(2)12-10(6-11(15)16)9(5)14(13-12)8(3)4/h7-8H,6H2,1-5H3,(H,15,16)
InChIKeyXIBLOJKOWXOGGV-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.52
Rot. Bonds4

About 2-[5-methyl-1,3-di(propan-2-yl)pyrazol-4-yl]acetic acid

2-[5-methyl-1,3-di(propan-2-yl)pyrazol-4-yl]acetic acid (PubChem CID 144506279) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-[5-methyl-1,3-di(propan-2-yl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-1,3-di(propan-2-yl)pyrazol-4-yl]acetic acid
PubChem CID144506279
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-[5-methyl-1,3-di(propan-2-yl)pyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(C(C)C)nn1C(C)C
InChIInChI=1S/C12H20N2O2/c1-7(2)12-10(6-11(15)16)9(5)14(13-12)8(3)4/h7-8H,6H2,1-5H3,(H,15,16)
InChIKeyXIBLOJKOWXOGGV-UHFFFAOYSA-N
XLogP2.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoic acid
CID 3157816
3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 1084875
2-[3,5-dimethyl-1-(2-methylpropyl)-1H-pyrazol-4-yl]acetic acid
CID 7131172
2-(trimethyl-1H-pyrazol-4-yl)propanoic acid
CID 23005838
2-(trimethyl-1H-pyrazol-4-yl)acetic acid
CID 16227249
2-(3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl)acetic acid
CID 23005849
2-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanoic acid
CID 23005992
3-[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrazol-1-yl]propanoic acid
CID 25323871
2-[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid
CID 47002204
2-(3,5-diethyl-1-methyl-1H-pyrazol-4-yl)acetic acid
CID 50987849
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]acetic acid
CID 63935788
2-(1-(ethoxymethyl)-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 65369258

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1,3-di(propan-2-yl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-methyl-1,3-di(propan-2-yl)pyrazol-4-yl]acetic acid (CID 144506279) is 2-[5-methyl-1,3-di(propan-2-yl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-methyl-1,3-di(propan-2-yl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-methyl-1,3-di(propan-2-yl)pyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)c(C(C)C)nn1C(C)C.
What is the InChIKey of 2-[5-methyl-1,3-di(propan-2-yl)pyrazol-4-yl]acetic acid?
The InChIKey is XIBLOJKOWXOGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-7(2)12-10(6-11(15)16)9(5)14(13-12)8(3)4/h7-8H,6H2,1-5H3,(H,15,16).
What are the key properties of 2-[5-methyl-1,3-di(propan-2-yl)pyrazol-4-yl]acetic acid?
2-[5-methyl-1,3-di(propan-2-yl)pyrazol-4-yl]acetic acid has a molecular weight of 224.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1,3-di(propan-2-yl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 144506279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).