5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C18H18F3N3O3S — CID 21008479

IUPAC5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H18F3N3O3S/c19-18(20,21)12-2-1-3-13(8-12)22-17(25)15-9-16(11-4-5-11)24(23-15)14-6-7-28(26,27)10-14/h1-3,8-9,11,14H,4-7,10H2,(H,22,25)
InChIKeyRARYEAJJXRAJCF-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.39
Rot. Bonds4

About 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 21008479) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID21008479
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC Name5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H18F3N3O3S/c19-18(20,21)12-2-1-3-13(8-12)22-17(25)15-9-16(11-4-5-11)24(23-15)14-6-7-28(26,27)10-14/h1-3,8-9,11,14H,4-7,10H2,(H,22,25)
InChIKeyRARYEAJJXRAJCF-UHFFFAOYSA-N
XLogP3.39
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008537
5-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxyphenyl)pyrazole-3-carboxamide
CID 42475951
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-pyridin-3-ylpyrazole-3-carboxamide
CID 21008535
N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 121035442
5-cyclopropyl-N-(3,4-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 42475962
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 27378298
N-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 42475934
ethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate
CID 21008529
N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008591
5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide
CID 9125130
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide
CID 8762491
5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate
CID 9125102

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 21008479) is 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is RARYEAJJXRAJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c19-18(20,21)12-2-1-3-13(8-12)22-17(25)15-9-16(11-4-5-11)24(23-15)14-6-7-28(26,27)10-14/h1-3,8-9,11,14H,4-7,10H2,(H,22,25).
What are the key properties of 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 413.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 21008479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).