N,4-dimethyl-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C11H16F3N3O3S — CID 138016844

IUPACN,4-dimethyl-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCc1c(C(=O)N(C)C(C)CS(C)(=O)=O)n[nH]c1C(F)(F)F
InChIInChI=1S/C11H16F3N3O3S/c1-6(5-21(4,19)20)17(3)10(18)8-7(2)9(16-15-8)11(12,13)14/h6H,5H2,1-4H3,(H,15,16)
InChIKeyPOIBBVWTPBXDOX-UHFFFAOYSA-N
MW327.33 g/mol
LogP1.24
Rot. Bonds4

About N,4-dimethyl-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N,4-dimethyl-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 138016844) has the molecular formula C11H16F3N3O3S and a molecular weight of 327.33 g/mol. Its IUPAC name is N,4-dimethyl-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN,4-dimethyl-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID138016844
Molecular FormulaC11H16F3N3O3S
Molecular Weight327.33 g/mol
Exact Mass327.09
IUPAC NameN,4-dimethyl-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCc1c(C(=O)N(C)C(C)CS(C)(=O)=O)n[nH]c1C(F)(F)F
InChIInChI=1S/C11H16F3N3O3S/c1-6(5-21(4,19)20)17(3)10(18)8-7(2)9(16-15-8)11(12,13)14/h6H,5H2,1-4H3,(H,15,16)
InChIKeyPOIBBVWTPBXDOX-UHFFFAOYSA-N
XLogP1.24
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N,4-dimethyl-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 138016844) is N,4-dimethyl-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N,4-dimethyl-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N,4-dimethyl-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is Cc1c(C(=O)N(C)C(C)CS(C)(=O)=O)n[nH]c1C(F)(F)F.
What is the InChIKey of N,4-dimethyl-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is POIBBVWTPBXDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3S/c1-6(5-21(4,19)20)17(3)10(18)8-7(2)9(16-15-8)11(12,13)14/h6H,5H2,1-4H3,(H,15,16).
What are the key properties of N,4-dimethyl-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N,4-dimethyl-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 327.33 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 138016844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).