5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate

C11H13N2O4S- — CID 9125102

IUPAC5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate
SMILESO=C([O-])c1cc(C2CC2)n([C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H14N2O4S/c14-11(15)9-5-10(7-1-2-7)13(12-9)8-3-4-18(16,17)6-8/h5,7-8H,1-4,6H2,(H,14,15)/p-1/t8-/m1/s1
InChIKeyJZSBHNJDGWISEK-MRVPVSSYSA-M
MW269.30 g/mol
LogP-0.52
Rot. Bonds3

About 5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate

5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate (PubChem CID 9125102) has the molecular formula C11H13N2O4S- and a molecular weight of 269.30 g/mol. Its IUPAC name is 5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate
PubChem CID9125102
Molecular FormulaC11H13N2O4S-
Molecular Weight269.30 g/mol
Exact Mass269.06
IUPAC Name5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate
SMILESO=C([O-])c1cc(C2CC2)n([C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H14N2O4S/c14-11(15)9-5-10(7-1-2-7)13(12-9)8-3-4-18(16,17)6-8/h5,7-8H,1-4,6H2,(H,14,15)/p-1/t8-/m1/s1
InChIKeyJZSBHNJDGWISEK-MRVPVSSYSA-M
XLogP-0.52
TPSA92.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008591
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-methyl-N-phenylpyrazole-3-carboxamide
CID 21008507
1-[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]piperidine-4-carbonitrile
CID 110312571
5-cyclopropyl-N-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008630
N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008537
[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 21008616
5-cyclopropyl-N-[4-(dimethylamino)phenyl]-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 17015993
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-pyridin-3-ylpyrazole-3-carboxamide
CID 21008535
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxamide
CID 110312137
[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 21008615
N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 121035442
5-cyclopropyl-N-[[1-(dimethylamino)-4-methylcyclohexyl]methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 92583737

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate?
The IUPAC name of 5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate (CID 9125102) is 5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate.
What is the SMILES notation for 5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate?
The canonical SMILES for 5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate is O=C([O-])c1cc(C2CC2)n([C@@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of 5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate?
The InChIKey is JZSBHNJDGWISEK-MRVPVSSYSA-M. The full InChI is InChI=1S/C11H14N2O4S/c14-11(15)9-5-10(7-1-2-7)13(12-9)8-3-4-18(16,17)6-8/h5,7-8H,1-4,6H2,(H,14,15)/p-1/t8-/m1/s1.
What are the key properties of 5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate?
5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate has a molecular weight of 269.30 g/mol, XLogP of -0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 9125102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).