tert-butyl 3,4-dimethylpyrazole-1-carboxylate

C10H16N2O2 — CID 89010836

IUPACtert-butyl 3,4-dimethylpyrazole-1-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)nc1C
InChIInChI=1S/C10H16N2O2/c1-7-6-12(11-8(7)2)9(13)14-10(3,4)5/h6H,1-5H3
InChIKeyOANZKOXCHNGQLG-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.28
Rot. Bonds

About tert-butyl 3,4-dimethylpyrazole-1-carboxylate

tert-butyl 3,4-dimethylpyrazole-1-carboxylate (PubChem CID 89010836) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is tert-butyl 3,4-dimethylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4-dimethylpyrazole-1-carboxylate
PubChem CID89010836
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nametert-butyl 3,4-dimethylpyrazole-1-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)nc1C
InChIInChI=1S/C10H16N2O2/c1-7-6-12(11-8(7)2)9(13)14-10(3,4)5/h6H,1-5H3
InChIKeyOANZKOXCHNGQLG-UHFFFAOYSA-N
XLogP2.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylpyrazole-1-carboxylate
CID 91939892
3,4-dimethylpyrazole-1-carboxylic acid
CID 21320247
tert-butyl 4-methylpyrazole-1-carboxylate;ethane
CID 156642631
tert-butyl 3-methoxy-4-pyridin-2-ylpyrazole-1-carboxylate
CID 168921290
tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate
CID 86586103
tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate
CID 53407742
tert-butyl 3-bromo-4-methylpyrrole-1-carboxylate
CID 122370031
tert-butyl pyrazole-1-carboxylate
CID 14499414
tert-butyl 4-(carbamothioylamino)pyrazole-1-carboxylate
CID 134821945
3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-4-carboxylic acid
CID 90184553
tert-butyl 3-ethynylpyrazole-1-carboxylate
CID 150227758
tert-butyl 4-iodo-2-methylimidazole-1-carboxylate
CID 178024038

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4-dimethylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3,4-dimethylpyrazole-1-carboxylate (CID 89010836) is tert-butyl 3,4-dimethylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3,4-dimethylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3,4-dimethylpyrazole-1-carboxylate is Cc1cn(C(=O)OC(C)(C)C)nc1C.
What is the InChIKey of tert-butyl 3,4-dimethylpyrazole-1-carboxylate?
The InChIKey is OANZKOXCHNGQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-7-6-12(11-8(7)2)9(13)14-10(3,4)5/h6H,1-5H3.
What are the key properties of tert-butyl 3,4-dimethylpyrazole-1-carboxylate?
tert-butyl 3,4-dimethylpyrazole-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4-dimethylpyrazole-1-carboxylate is sourced from PubChem (CID 89010836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).