N-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carboxamide

C17H20FN3O4S — CID 138043069

IUPACN-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carboxamide
SMILESCC(C)n1[nH]c(-c2ccc(F)cc2)c(C(=O)NC2CCS(=O)(=O)C2)c1=O
InChIInChI=1S/C17H20FN3O4S/c1-10(2)21-17(23)14(15(20-21)11-3-5-12(18)6-4-11)16(22)19-13-7-8-26(24,25)9-13/h3-6,10,13,20H,7-9H2,1-2H3,(H,19,22)
InChIKeyHGNLHXVLGXXUOF-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.48
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carboxamide (PubChem CID 138043069) has the molecular formula C17H20FN3O4S and a molecular weight of 381.43 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carboxamide
PubChem CID138043069
Molecular FormulaC17H20FN3O4S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carboxamide
SMILESCC(C)n1[nH]c(-c2ccc(F)cc2)c(C(=O)NC2CCS(=O)(=O)C2)c1=O
InChIInChI=1S/C17H20FN3O4S/c1-10(2)21-17(23)14(15(20-21)11-3-5-12(18)6-4-11)16(22)19-13-7-8-26(24,25)9-13/h3-6,10,13,20H,7-9H2,1-2H3,(H,19,22)
InChIKeyHGNLHXVLGXXUOF-UHFFFAOYSA-N
XLogP1.48
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carboxamide (CID 138043069) is N-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carboxamide is CC(C)n1[nH]c(-c2ccc(F)cc2)c(C(=O)NC2CCS(=O)(=O)C2)c1=O.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carboxamide?
The InChIKey is HGNLHXVLGXXUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4S/c1-10(2)21-17(23)14(15(20-21)11-3-5-12(18)6-4-11)16(22)19-13-7-8-26(24,25)9-13/h3-6,10,13,20H,7-9H2,1-2H3,(H,19,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 138043069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).