2-methyl-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid

C9H14N2O2 — CID 82407833

IUPAC2-methyl-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid
SMILESCc1[nH]ncc1C(C)C(C)C(=O)O
InChIInChI=1S/C9H14N2O2/c1-5(6(2)9(12)13)8-4-10-11-7(8)3/h4-6H,1-3H3,(H,10,11)(H,12,13)
InChIKeyVOVLBFKSMIOJJJ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.54
Rot. Bonds3

About 2-methyl-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid

2-methyl-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid (PubChem CID 82407833) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-methyl-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid
PubChem CID82407833
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-methyl-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid
SMILESCc1[nH]ncc1C(C)C(C)C(=O)O
InChIInChI=1S/C9H14N2O2/c1-5(6(2)9(12)13)8-4-10-11-7(8)3/h4-6H,1-3H3,(H,10,11)(H,12,13)
InChIKeyVOVLBFKSMIOJJJ-UHFFFAOYSA-N
XLogP1.54
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 776058
4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 56807087
3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoic acid
CID 23005990
methyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
CID 55279075
4,5,6,7-tetrahydro-1H-indazole-7-carboxylic acid
CID 68504449
4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 71607210
2-(4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid
CID 82409116
2-(4-(2,2-dimethylpropyl)-1H-pyrazol-3-yl)acetic acid
CID 96622066
4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid hydrochloride
CID 155822215
3,3-dimethyl-2-(1H-pyrazol-3-yl)butanoic acid
CID 155943302
Ethyl (5s)-4,5,6,7-Tetrahydro-2h-Indazole-5-Carboxylate
CID 86330706
4-(1H-pyrazol-5-yl)butanoic acid
CID 59681645

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid?
The IUPAC name of 2-methyl-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid (CID 82407833) is 2-methyl-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid.
What is the SMILES notation for 2-methyl-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid?
The canonical SMILES for 2-methyl-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid is Cc1[nH]ncc1C(C)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid?
The InChIKey is VOVLBFKSMIOJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-5(6(2)9(12)13)8-4-10-11-7(8)3/h4-6H,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-methyl-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid?
2-methyl-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid is sourced from PubChem (CID 82407833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).