methyl 5-cyano-3,3-dimethylpyrazole-4-carboxylate

C8H9N3O2 — CID 13098642

IUPACmethyl 5-cyano-3,3-dimethylpyrazole-4-carboxylate
SMILESCOC(=O)C1=C(C#N)N=NC1(C)C
InChIInChI=1S/C8H9N3O2/c1-8(2)6(7(12)13-3)5(4-9)10-11-8/h1-3H3
InChIKeyQMSXNPHVQSIFIX-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.18
Rot. Bonds1

About methyl 5-cyano-3,3-dimethylpyrazole-4-carboxylate

methyl 5-cyano-3,3-dimethylpyrazole-4-carboxylate (PubChem CID 13098642) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is methyl 5-cyano-3,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-3,3-dimethylpyrazole-4-carboxylate
PubChem CID13098642
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Namemethyl 5-cyano-3,3-dimethylpyrazole-4-carboxylate
SMILESCOC(=O)C1=C(C#N)N=NC1(C)C
InChIInChI=1S/C8H9N3O2/c1-8(2)6(7(12)13-3)5(4-9)10-11-8/h1-3H3
InChIKeyQMSXNPHVQSIFIX-UHFFFAOYSA-N
XLogP1.18
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11056539
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CID 134885145
dimethyl thiirene-2,3-dicarboxylate
CID 71322546
methyl 3-chloro-5-methyl-3-propan-2-ylpyrazole-4-carboxylate
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methyl 4-cyano-2,5-dihydrofuran-3-carboxylate
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tetramethyl 9-methyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate
CID 15942016
methyl 4-cyano-3-methyl-5-(2-trimethylsilylethynyl)thiophene-2-carboxylate
CID 101474398
ethane;methyl 3-cyano-6-methylpyridine-2-carboxylate
CID 142574365
dimethyl 4,4-dimethyl-5-oxo-1H-pyrrole-2,3-dicarboxylate
CID 163215163
tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
CID 71658181
1-O-methyl 2-O-prop-2-ynyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 102305685
methyl 5-cyano-1H-imidazole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-3,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-cyano-3,3-dimethylpyrazole-4-carboxylate (CID 13098642) is methyl 5-cyano-3,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-cyano-3,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-cyano-3,3-dimethylpyrazole-4-carboxylate is COC(=O)C1=C(C#N)N=NC1(C)C.
What is the InChIKey of methyl 5-cyano-3,3-dimethylpyrazole-4-carboxylate?
The InChIKey is QMSXNPHVQSIFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-8(2)6(7(12)13-3)5(4-9)10-11-8/h1-3H3.
What are the key properties of methyl 5-cyano-3,3-dimethylpyrazole-4-carboxylate?
methyl 5-cyano-3,3-dimethylpyrazole-4-carboxylate has a molecular weight of 179.18 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-3,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 13098642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).