3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride

C10H13ClF3N3O3S — CID 65371724

IUPAC3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride
SMILESCCCc1[nH]nc(C(=O)N(C)CC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C10H13ClF3N3O3S/c1-3-4-6-8(21(11,19)20)7(16-15-6)9(18)17(2)5-10(12,13)14/h3-5H2,1-2H3,(H,15,16)
InChIKeyIISJLFOMAGGMOZ-UHFFFAOYSA-N
MW347.75 g/mol
LogP1.92
Rot. Bonds5

About 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride

3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65371724) has the molecular formula C10H13ClF3N3O3S and a molecular weight of 347.75 g/mol. Its IUPAC name is 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride
PubChem CID65371724
Molecular FormulaC10H13ClF3N3O3S
Molecular Weight347.75 g/mol
Exact Mass347.03
IUPAC Name3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride
SMILESCCCc1[nH]nc(C(=O)N(C)CC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C10H13ClF3N3O3S/c1-3-4-6-8(21(11,19)20)7(16-15-6)9(18)17(2)5-10(12,13)14/h3-5H2,1-2H3,(H,15,16)
InChIKeyIISJLFOMAGGMOZ-UHFFFAOYSA-N
XLogP1.92
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 65397057
3-[cyclopropyl(propyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 65370323
3-(2,2-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 103465535
3-(2,2-difluoroethylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 113304100
3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 104766638
5-ethyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65372389
3-(2,3-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 65396132
3-(2-ethoxyethylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 65371335
3-(piperidine-1-carbonyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 65367198
3-(butan-2-ylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 65368759
oxetan-3-yl 4-chlorosulfonyl-5-propyl-1H-pyrazole-3-carboxylate
CID 102608587
3-(cyclohexylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 65367058

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride (CID 65371724) is 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride is CCCc1[nH]nc(C(=O)N(C)CC(F)(F)F)c1S(=O)(=O)Cl.
What is the InChIKey of 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is IISJLFOMAGGMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF3N3O3S/c1-3-4-6-8(21(11,19)20)7(16-15-6)9(18)17(2)5-10(12,13)14/h3-5H2,1-2H3,(H,15,16).
What are the key properties of 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride?
3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 347.75 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65371724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).