N-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide

C17H19ClFN3O3S — CID 20997404

IUPACN-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)Nc2ccc(F)c(Cl)c2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C17H19ClFN3O3S/c1-10(2)16-8-15(21-22(16)12-5-6-26(24,25)9-12)17(23)20-11-3-4-14(19)13(18)7-11/h3-4,7-8,10,12H,5-6,9H2,1-2H3,(H,20,23)
InChIKeyFFSHVQSOBRKEHP-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.41
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide

N-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide (PubChem CID 20997404) has the molecular formula C17H19ClFN3O3S and a molecular weight of 399.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
PubChem CID20997404
Molecular FormulaC17H19ClFN3O3S
Molecular Weight399.88 g/mol
Exact Mass399.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)Nc2ccc(F)c(Cl)c2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C17H19ClFN3O3S/c1-10(2)16-8-15(21-22(16)12-5-6-26(24,25)9-12)17(23)20-11-3-4-14(19)13(18)7-11/h3-4,7-8,10,12H,5-6,9H2,1-2H3,(H,20,23)
InChIKeyFFSHVQSOBRKEHP-UHFFFAOYSA-N
XLogP3.41
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997403
1-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997394
N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
CID 42341961
N-(4-tert-butylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
CID 42341959
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
CID 42342018
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997417
N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662513
N-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 42475934
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide
CID 110390785
N-(3-chloro-4-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25498808
N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 121077751
N-(3-chloro-4-methoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753666

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide (CID 20997404) is N-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide is CC(C)c1cc(C(=O)Nc2ccc(F)c(Cl)c2)nn1C1CCS(=O)(=O)C1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is FFSHVQSOBRKEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O3S/c1-10(2)16-8-15(21-22(16)12-5-6-26(24,25)9-12)17(23)20-11-3-4-14(19)13(18)7-11/h3-4,7-8,10,12H,5-6,9H2,1-2H3,(H,20,23).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 20997404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).