3,3-dimethyl-4-(1-methylpyrazol-4-yl)butanoic acid

C10H16N2O2 — CID 81004127

IUPAC3,3-dimethyl-4-(1-methylpyrazol-4-yl)butanoic acid
SMILESCn1cc(CC(C)(C)CC(=O)O)cn1
InChIInChI=1S/C10H16N2O2/c1-10(2,5-9(13)14)4-8-6-11-12(3)7-8/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKeyYSQLBAZESXHRGE-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.46
Rot. Bonds4

About 3,3-dimethyl-4-(1-methylpyrazol-4-yl)butanoic acid

3,3-dimethyl-4-(1-methylpyrazol-4-yl)butanoic acid (PubChem CID 81004127) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3,3-dimethyl-4-(1-methylpyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-(1-methylpyrazol-4-yl)butanoic acid
PubChem CID81004127
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name3,3-dimethyl-4-(1-methylpyrazol-4-yl)butanoic acid
SMILESCn1cc(CC(C)(C)CC(=O)O)cn1
InChIInChI=1S/C10H16N2O2/c1-10(2,5-9(13)14)4-8-6-11-12(3)7-8/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKeyYSQLBAZESXHRGE-UHFFFAOYSA-N
XLogP1.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid
CID 91254257
5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one
CID 103007465
ethyl 2-methyl-2-[(1-methylpyrazol-4-yl)methyl]but-3-enoate
CID 102638906
2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid
CID 82820912
2-(aminomethyl)-2-cyclopropyl-3-(1-methylpyrazol-4-yl)propanoic acid
CID 106489762
2,2,3-trimethyl-3-[(1-methylpyrazol-4-yl)methylamino]butanoic acid
CID 65265166
tert-butyl 2-(1-methylpyrazol-4-yl)acetate
CID 71758654
1-methoxy-2-methyl-3-(1-methylpyrazol-4-yl)propan-2-ol
CID 62534696
3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid
CID 62126220
2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropanoic acid
CID 82820708
2-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoic acid
CID 78969503
2-[carboxymethyl-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]acetic acid
CID 63644606

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(1-methylpyrazol-4-yl)butanoic acid?
The IUPAC name of 3,3-dimethyl-4-(1-methylpyrazol-4-yl)butanoic acid (CID 81004127) is 3,3-dimethyl-4-(1-methylpyrazol-4-yl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-(1-methylpyrazol-4-yl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-(1-methylpyrazol-4-yl)butanoic acid is Cn1cc(CC(C)(C)CC(=O)O)cn1.
What is the InChIKey of 3,3-dimethyl-4-(1-methylpyrazol-4-yl)butanoic acid?
The InChIKey is YSQLBAZESXHRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-10(2,5-9(13)14)4-8-6-11-12(3)7-8/h6-7H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 3,3-dimethyl-4-(1-methylpyrazol-4-yl)butanoic acid?
3,3-dimethyl-4-(1-methylpyrazol-4-yl)butanoic acid has a molecular weight of 196.25 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(1-methylpyrazol-4-yl)butanoic acid is sourced from PubChem (CID 81004127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).