N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide

C12H18F3N3O3S — CID 138046705

IUPACN-(5-methyl-1-propan-2-ylpyrazol-3-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide
SMILESCc1cc(NC(=O)CS(=O)(=O)CCC(F)(F)F)nn1C(C)C
InChIInChI=1S/C12H18F3N3O3S/c1-8(2)18-9(3)6-10(17-18)16-11(19)7-22(20,21)5-4-12(13,14)15/h6,8H,4-5,7H2,1-3H3,(H,16,17,19)
InChIKeyXMKWUNPHEBNPNM-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.08
Rot. Bonds6

About N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide

N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide (PubChem CID 138046705) has the molecular formula C12H18F3N3O3S and a molecular weight of 341.36 g/mol. Its IUPAC name is N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide.

Molecular Properties

Compound NameN-(5-methyl-1-propan-2-ylpyrazol-3-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide
PubChem CID138046705
Molecular FormulaC12H18F3N3O3S
Molecular Weight341.36 g/mol
Exact Mass341.10
IUPAC NameN-(5-methyl-1-propan-2-ylpyrazol-3-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide
SMILESCc1cc(NC(=O)CS(=O)(=O)CCC(F)(F)F)nn1C(C)C
InChIInChI=1S/C12H18F3N3O3S/c1-8(2)18-9(3)6-10(17-18)16-11(19)7-22(20,21)5-4-12(13,14)15/h6,8H,4-5,7H2,1-3H3,(H,16,17,19)
InChIKeyXMKWUNPHEBNPNM-UHFFFAOYSA-N
XLogP2.08
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-amino-3-methyl-1H-pyrazol-1-yl)tetrahydrothiophene 1,1-dioxide
CID 2772275
2-chloro-N-[1-(1,1-dioxo-1lambda6-thiolan-3-yl)-3-methyl-1H-pyrazol-5-yl]acetamide
CID 16227204
2-tert-butylsulfonyl-N-(1,5-dimethylpyrazol-3-yl)acetamide
CID 132356357
N-(1,5-dimethylpyrazol-3-yl)-3,3-difluoropropanamide
CID 170408863
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 36105571
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 36105576
1-(1,1-Dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazol-5-amine
CID 43159045
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 45861415
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 51927993
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 75869960
1-(1,1-Dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine
CID 79872618
1-(2-Ethylsulfonylethyl)-5-(trifluoromethyl)pyrazol-3-amine
CID 79872900

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide?
The IUPAC name of N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide (CID 138046705) is N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide.
What is the SMILES notation for N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide?
The canonical SMILES for N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide is Cc1cc(NC(=O)CS(=O)(=O)CCC(F)(F)F)nn1C(C)C.
What is the InChIKey of N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide?
The InChIKey is XMKWUNPHEBNPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3S/c1-8(2)18-9(3)6-10(17-18)16-11(19)7-22(20,21)5-4-12(13,14)15/h6,8H,4-5,7H2,1-3H3,(H,16,17,19).
What are the key properties of N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide?
N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide has a molecular weight of 341.36 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide is sourced from PubChem (CID 138046705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).