1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-methylpropyl)pyrazole-5-carboxamide

C14H23N3O4S — CID 70730522

IUPAC1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-methylpropyl)pyrazole-5-carboxamide
SMILESCCn1nc(CC(C)C)cc1C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C14H23N3O4S/c1-4-17-12(6-10(16-17)5-9(2)3)14(19)15-11-7-22(20,21)8-13(11)18/h6,9,11,13,18H,4-5,7-8H2,1-3H3,(H,15,19)/t11-,13-/m1/s1
InChIKeyKNTYBPMBXCDMHY-DGCLKSJQSA-N
MW329.42 g/mol
LogP-0.01
Rot. Bonds5

About 1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-methylpropyl)pyrazole-5-carboxamide

1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-methylpropyl)pyrazole-5-carboxamide (PubChem CID 70730522) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-methylpropyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-methylpropyl)pyrazole-5-carboxamide
PubChem CID70730522
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-methylpropyl)pyrazole-5-carboxamide
SMILESCCn1nc(CC(C)C)cc1C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C14H23N3O4S/c1-4-17-12(6-10(16-17)5-9(2)3)14(19)15-11-7-22(20,21)8-13(11)18/h6,9,11,13,18H,4-5,7-8H2,1-3H3,(H,15,19)/t11-,13-/m1/s1
InChIKeyKNTYBPMBXCDMHY-DGCLKSJQSA-N
XLogP-0.01
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-methylpropyl)pyrazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-methylpropyl)pyrazole-5-carboxamide (CID 70730522) is 1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-methylpropyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-methylpropyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-methylpropyl)pyrazole-5-carboxamide is CCn1nc(CC(C)C)cc1C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O.
What is the InChIKey of 1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-methylpropyl)pyrazole-5-carboxamide?
The InChIKey is KNTYBPMBXCDMHY-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-4-17-12(6-10(16-17)5-9(2)3)14(19)15-11-7-22(20,21)8-13(11)18/h6,9,11,13,18H,4-5,7-8H2,1-3H3,(H,15,19)/t11-,13-/m1/s1.
What are the key properties of 1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-methylpropyl)pyrazole-5-carboxamide?
1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-methylpropyl)pyrazole-5-carboxamide has a molecular weight of 329.42 g/mol, XLogP of -0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-methylpropyl)pyrazole-5-carboxamide is sourced from PubChem (CID 70730522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).