ethyl 3-cyano-1-[(1-methylsulfonylcyclopropyl)methyl]pyrazole-4-carboxylate

C12H15N3O4S — CID 167954452

IUPACethyl 3-cyano-1-[(1-methylsulfonylcyclopropyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC2(S(C)(=O)=O)CC2)nc1C#N
InChIInChI=1S/C12H15N3O4S/c1-3-19-11(16)9-7-15(14-10(9)6-13)8-12(4-5-12)20(2,17)18/h7H,3-5,8H2,1-2H3
InChIKeyJZCDNMPWRZLAPK-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.51
Rot. Bonds5

About ethyl 3-cyano-1-[(1-methylsulfonylcyclopropyl)methyl]pyrazole-4-carboxylate

ethyl 3-cyano-1-[(1-methylsulfonylcyclopropyl)methyl]pyrazole-4-carboxylate (PubChem CID 167954452) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is ethyl 3-cyano-1-[(1-methylsulfonylcyclopropyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-1-[(1-methylsulfonylcyclopropyl)methyl]pyrazole-4-carboxylate
PubChem CID167954452
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Nameethyl 3-cyano-1-[(1-methylsulfonylcyclopropyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC2(S(C)(=O)=O)CC2)nc1C#N
InChIInChI=1S/C12H15N3O4S/c1-3-19-11(16)9-7-15(14-10(9)6-13)8-12(4-5-12)20(2,17)18/h7H,3-5,8H2,1-2H3
InChIKeyJZCDNMPWRZLAPK-UHFFFAOYSA-N
XLogP0.51
TPSA102.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-cyanopyrazole-4-carboxylate
CID 167800983
sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;hydroxide
CID 161168669
sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane;hydroxide
CID 159571381
3-cyano-1-propylpyrazole-4-carboxylic acid
CID 134178834
ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate
CID 153484158
ethyl 2-cyano-5-methylpyridine-3-carboxylate
CID 117275747
ethyl 6-cyano-4-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 134662470
ethyl 6-cyano-5-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 134685699
1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane
CID 159831333
ethyl 3-prop-1-ynyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
CID 163216453
ethyl 5-cyano-1-(1-methylcyclopentyl)pyrazole-4-carboxylate
CID 14397938
ethyl 5-chloro-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 134674108

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-1-[(1-methylsulfonylcyclopropyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-cyano-1-[(1-methylsulfonylcyclopropyl)methyl]pyrazole-4-carboxylate (CID 167954452) is ethyl 3-cyano-1-[(1-methylsulfonylcyclopropyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-cyano-1-[(1-methylsulfonylcyclopropyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-cyano-1-[(1-methylsulfonylcyclopropyl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cn(CC2(S(C)(=O)=O)CC2)nc1C#N.
What is the InChIKey of ethyl 3-cyano-1-[(1-methylsulfonylcyclopropyl)methyl]pyrazole-4-carboxylate?
The InChIKey is JZCDNMPWRZLAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-3-19-11(16)9-7-15(14-10(9)6-13)8-12(4-5-12)20(2,17)18/h7H,3-5,8H2,1-2H3.
What are the key properties of ethyl 3-cyano-1-[(1-methylsulfonylcyclopropyl)methyl]pyrazole-4-carboxylate?
ethyl 3-cyano-1-[(1-methylsulfonylcyclopropyl)methyl]pyrazole-4-carboxylate has a molecular weight of 297.34 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-1-[(1-methylsulfonylcyclopropyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 167954452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).