3,3-dimethyl-2-(1H-pyrazol-5-yl)butanoic acid

C9H14N2O2 — CID 155943302

IUPAC3,3-dimethyl-2-(1H-pyrazol-5-yl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)c1ccn[nH]1
InChIInChI=1S/C9H14N2O2/c1-9(2,3)7(8(12)13)6-4-5-10-11-6/h4-5,7H,1-3H3,(H,10,11)(H,12,13)
InChIKeyWHFCBVSRJSFOPQ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.62
Rot. Bonds2

About 3,3-dimethyl-2-(1H-pyrazol-5-yl)butanoic acid

3,3-dimethyl-2-(1H-pyrazol-5-yl)butanoic acid (PubChem CID 155943302) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3,3-dimethyl-2-(1H-pyrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(1H-pyrazol-5-yl)butanoic acid
PubChem CID155943302
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3,3-dimethyl-2-(1H-pyrazol-5-yl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)c1ccn[nH]1
InChIInChI=1S/C9H14N2O2/c1-9(2,3)7(8(12)13)6-4-5-10-11-6/h4-5,7H,1-3H3,(H,10,11)(H,12,13)
InChIKeyWHFCBVSRJSFOPQ-UHFFFAOYSA-N
XLogP1.62
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3,3-dimethyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid
CID 102690747
(2R)-3,3-dimethyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid
CID 102690951
2,3-bis(1H-pyrazol-5-yloxy)butanedioic acid
CID 174804898
4-amino-3-(1H-pyrazol-5-yl)butanoic acid
CID 82597943
5-(1-fluoroethyl)-1H-pyrazole
CID 147386322
methyl (2S)-3-methyl-2-[1-(1H-pyrazol-5-yl)ethylamino]butanoate
CID 61142605
ethyl 2-(1H-pyrazol-5-yl)butanoate
CID 176656785
3-methyl-2-[(1H-pyrazole-5-carbonylamino)methyl]butanoic acid
CID 65220054
2-(4-bromophenyl)-3,3-dimethylbutanoic acid
CID 67987841
5-(1-methylsulfanylethyl)-1H-pyrazole
CID 123304463
1-(1H-pyrazol-5-yl)ethanamine;dihydrochloride
CID 21114808
2-(1H-pyrazol-5-yl)-2-(pyrrolidin-3-ylamino)acetic acid
CID 82394882

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(1H-pyrazol-5-yl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(1H-pyrazol-5-yl)butanoic acid (CID 155943302) is 3,3-dimethyl-2-(1H-pyrazol-5-yl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(1H-pyrazol-5-yl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(1H-pyrazol-5-yl)butanoic acid is CC(C)(C)C(C(=O)O)c1ccn[nH]1.
What is the InChIKey of 3,3-dimethyl-2-(1H-pyrazol-5-yl)butanoic acid?
The InChIKey is WHFCBVSRJSFOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-9(2,3)7(8(12)13)6-4-5-10-11-6/h4-5,7H,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 3,3-dimethyl-2-(1H-pyrazol-5-yl)butanoic acid?
3,3-dimethyl-2-(1H-pyrazol-5-yl)butanoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(1H-pyrazol-5-yl)butanoic acid is sourced from PubChem (CID 155943302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).