N-(1,1-dioxothiolan-3-yl)-5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C16H16F3N3O3S — CID 42942017

IUPACN-(1,1-dioxothiolan-3-yl)-5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCS(=O)(=O)C2)cnn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3N3O3S/c1-10-12(15(23)21-11-6-7-26(24,25)9-11)8-20-22(10)14-5-3-2-4-13(14)16(17,18)19/h2-5,8,11H,6-7,9H2,1H3,(H,21,23)
InChIKeyAVURLHVFSOKNPV-UHFFFAOYSA-N
MW387.38 g/mol
LogP2.12
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 42942017) has the molecular formula C16H16F3N3O3S and a molecular weight of 387.38 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID42942017
Molecular FormulaC16H16F3N3O3S
Molecular Weight387.38 g/mol
Exact Mass387.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCS(=O)(=O)C2)cnn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3N3O3S/c1-10-12(15(23)21-11-6-7-26(24,25)9-11)8-20-22(10)14-5-3-2-4-13(14)16(17,18)19/h2-5,8,11H,6-7,9H2,1H3,(H,21,23)
InChIKeyAVURLHVFSOKNPV-UHFFFAOYSA-N
XLogP2.12
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 94550055
2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259720
1-(2-chlorophenyl)-5-methyl-N-(thian-4-yl)pyrazole-4-carboxamide
CID 56788134
N-cyclopentyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 75357656
2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
CID 82528037
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
CID 134026366
N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide
CID 110691263
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 119458219
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
1-(2-methylphenyl)-N-piperidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 119390307
N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 39854596

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 42942017) is N-(1,1-dioxothiolan-3-yl)-5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is Cc1c(C(=O)NC2CCS(=O)(=O)C2)cnn1-c1ccccc1C(F)(F)F.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is AVURLHVFSOKNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3S/c1-10-12(15(23)21-11-6-7-26(24,25)9-11)8-20-22(10)14-5-3-2-4-13(14)16(17,18)19/h2-5,8,11H,6-7,9H2,1H3,(H,21,23).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 387.38 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 42942017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).