2-sulfanylidene-1-[1-(trifluoromethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide

C9H9F3N4OS — CID 155046577

IUPAC2-sulfanylidene-1-[1-(trifluoromethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(c2ccn(C(F)(F)F)n2)C1=S
InChIInChI=1S/C9H9F3N4OS/c10-9(11,12)16-4-2-6(14-16)15-3-1-5(7(13)17)8(15)18/h2,4-5H,1,3H2,(H2,13,17)
InChIKeyAKSAEKWZRGTEJA-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.00
Rot. Bonds2

About 2-sulfanylidene-1-[1-(trifluoromethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide

2-sulfanylidene-1-[1-(trifluoromethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide (PubChem CID 155046577) has the molecular formula C9H9F3N4OS and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-sulfanylidene-1-[1-(trifluoromethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name2-sulfanylidene-1-[1-(trifluoromethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide
PubChem CID155046577
Molecular FormulaC9H9F3N4OS
Molecular Weight278.26 g/mol
Exact Mass278.04
IUPAC Name2-sulfanylidene-1-[1-(trifluoromethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(c2ccn(C(F)(F)F)n2)C1=S
InChIInChI=1S/C9H9F3N4OS/c10-9(11,12)16-4-2-6(14-16)15-3-1-5(7(13)17)8(15)18/h2,4-5H,1,3H2,(H2,13,17)
InChIKeyAKSAEKWZRGTEJA-UHFFFAOYSA-N
XLogP1.00
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Oxo-1-[1-(trifluoromethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 155046776
4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butanamide
CID 13883810
N-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 55227826
N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 60325954
N-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710035
(3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963447
(3S,4S)-N-(2-tert-butylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963448
(3S,4S)-N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963452
(3S,4S)-1-methyl-N-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963454
(3S)-1-(1H-pyrazol-5-yl)-2-sulfanylidenepyrrolidine-3-carboxamide
CID 155046560
1-(1H-pyrazol-5-yl)-2-sulfanylidenepyrrolidine-3-carboxamide
CID 155046571
2-carbamothioyl-N-(1-methylpyrazol-3-yl)butanamide
CID 61874941

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1-[1-(trifluoromethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 2-sulfanylidene-1-[1-(trifluoromethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide (CID 155046577) is 2-sulfanylidene-1-[1-(trifluoromethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 2-sulfanylidene-1-[1-(trifluoromethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 2-sulfanylidene-1-[1-(trifluoromethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide is NC(=O)C1CCN(c2ccn(C(F)(F)F)n2)C1=S.
What is the InChIKey of 2-sulfanylidene-1-[1-(trifluoromethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide?
The InChIKey is AKSAEKWZRGTEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4OS/c10-9(11,12)16-4-2-6(14-16)15-3-1-5(7(13)17)8(15)18/h2,4-5H,1,3H2,(H2,13,17).
What are the key properties of 2-sulfanylidene-1-[1-(trifluoromethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide?
2-sulfanylidene-1-[1-(trifluoromethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide has a molecular weight of 278.26 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1-[1-(trifluoromethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155046577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).