N-(1-cyclopropylethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide

C12H18F3N3O2S — CID 60959108

IUPACN-(1-cyclopropylethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)N(CC(F)(F)F)C(C)C1CC1
InChIInChI=1S/C12H18F3N3O2S/c1-7-11(8(2)17-16-7)21(19,20)18(6-12(13,14)15)9(3)10-4-5-10/h9-10H,4-6H2,1-3H3,(H,16,17)
InChIKeyCXYMXXQAIMETOO-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.38
Rot. Bonds5

About N-(1-cyclopropylethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide

N-(1-cyclopropylethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide (PubChem CID 60959108) has the molecular formula C12H18F3N3O2S and a molecular weight of 325.36 g/mol. Its IUPAC name is N-(1-cyclopropylethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(1-cyclopropylethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
PubChem CID60959108
Molecular FormulaC12H18F3N3O2S
Molecular Weight325.36 g/mol
Exact Mass325.11
IUPAC NameN-(1-cyclopropylethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)N(CC(F)(F)F)C(C)C1CC1
InChIInChI=1S/C12H18F3N3O2S/c1-7-11(8(2)17-16-7)21(19,20)18(6-12(13,14)15)9(3)10-4-5-10/h9-10H,4-6H2,1-3H3,(H,16,17)
InChIKeyCXYMXXQAIMETOO-UHFFFAOYSA-N
XLogP2.38
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-(1-cyclopropylethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide (CID 60959108) is N-(1-cyclopropylethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-(1-cyclopropylethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-(1-cyclopropylethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)N(CC(F)(F)F)C(C)C1CC1.
What is the InChIKey of N-(1-cyclopropylethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide?
The InChIKey is CXYMXXQAIMETOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2S/c1-7-11(8(2)17-16-7)21(19,20)18(6-12(13,14)15)9(3)10-4-5-10/h9-10H,4-6H2,1-3H3,(H,16,17).
What are the key properties of N-(1-cyclopropylethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide?
N-(1-cyclopropylethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide has a molecular weight of 325.36 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 60959108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).