2-propan-2-ylpyrazole-3-carboxylate

C7H9N2O2- — CID 7276397

IUPAC2-propan-2-ylpyrazole-3-carboxylate
SMILESCC(C)n1nccc1C(=O)[O-]
InChIInChI=1S/C7H10N2O2/c1-5(2)9-6(7(10)11)3-4-8-9/h3-5H,1-2H3,(H,10,11)/p-1
InChIKeyZIHRJZBCLMMKTC-UHFFFAOYSA-M
MW153.16 g/mol
LogP-0.17
Rot. Bonds2

About 2-propan-2-ylpyrazole-3-carboxylate

2-propan-2-ylpyrazole-3-carboxylate (PubChem CID 7276397) has the molecular formula C7H9N2O2- and a molecular weight of 153.16 g/mol. Its IUPAC name is 2-propan-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Name2-propan-2-ylpyrazole-3-carboxylate
PubChem CID7276397
Molecular FormulaC7H9N2O2-
Molecular Weight153.16 g/mol
Exact Mass153.07
IUPAC Name2-propan-2-ylpyrazole-3-carboxylate
SMILESCC(C)n1nccc1C(=O)[O-]
InChIInChI=1S/C7H10N2O2/c1-5(2)9-6(7(10)11)3-4-8-9/h3-5H,1-2H3,(H,10,11)/p-1
InChIKeyZIHRJZBCLMMKTC-UHFFFAOYSA-M
XLogP-0.17
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.16
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-difluorophenyl)-(2-propan-2-ylpyrazol-3-yl)methanone
CID 114197545
2-(4-aminophenyl)-1-(2-propan-2-ylpyrazol-3-yl)ethanone
CID 114197875
2-cycloheptyl-1-(2-propan-2-ylpyrazol-3-yl)ethanone
CID 114197919
(2,6-difluoro-3-methylphenyl)-(2-propan-2-ylpyrazol-3-yl)methanone
CID 114197932
2-(2-bromophenyl)-1-(2-propan-2-ylpyrazol-3-yl)ethanone
CID 114197530
2-(1-carboxyethyl)pyrazole-3-carboxylic acid
CID 19489942
(2-propan-2-ylpyrazol-3-yl)-pyrrolidin-3-ylmethanone
CID 84734168
(4-bromo-2-methylphenyl)-(2-propan-2-ylpyrazol-3-yl)methanone
CID 114197562
(3-amino-2-methylphenyl)-(2-propan-2-ylpyrazol-3-yl)methanone
CID 114197906
2-(1-cyclopropylethyl)pyrazole-3-carboxylic acid
CID 164806432
N-cyclopentyloxy-2-propan-2-ylpyrazole-3-carboxamide
CID 166198490
(1,3-diethylpyrazol-5-yl)-(2-propan-2-ylpyrazol-3-yl)methanone
CID 114197956

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylpyrazole-3-carboxylate?
The IUPAC name of 2-propan-2-ylpyrazole-3-carboxylate (CID 7276397) is 2-propan-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for 2-propan-2-ylpyrazole-3-carboxylate?
The canonical SMILES for 2-propan-2-ylpyrazole-3-carboxylate is CC(C)n1nccc1C(=O)[O-].
What is the InChIKey of 2-propan-2-ylpyrazole-3-carboxylate?
The InChIKey is ZIHRJZBCLMMKTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10N2O2/c1-5(2)9-6(7(10)11)3-4-8-9/h3-5H,1-2H3,(H,10,11)/p-1.
What are the key properties of 2-propan-2-ylpyrazole-3-carboxylate?
2-propan-2-ylpyrazole-3-carboxylate has a molecular weight of 153.16 g/mol, XLogP of -0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 7276397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).