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

C10H13ClF3N3O3S — CID 65372920

IUPAC5-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride
SMILESCc1[nH]nc(C(=O)N(CC(F)(F)F)C(C)C)c1S(=O)(=O)Cl
InChIInChI=1S/C10H13ClF3N3O3S/c1-5(2)17(4-10(12,13)14)9(18)7-8(21(11,19)20)6(3)15-16-7/h5H,4H2,1-3H3,(H,15,16)
InChIKeyFJHPDJCHILPHCV-UHFFFAOYSA-N
MW347.75 g/mol
LogP2.06
Rot. Bonds4

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

5-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65372920) has the molecular formula C10H13ClF3N3O3S and a molecular weight of 347.75 g/mol. Its IUPAC name is 5-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride
PubChem CID65372920
Molecular FormulaC10H13ClF3N3O3S
Molecular Weight347.75 g/mol
Exact Mass347.03
IUPAC Name5-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride
SMILESCc1[nH]nc(C(=O)N(CC(F)(F)F)C(C)C)c1S(=O)(=O)Cl
InChIInChI=1S/C10H13ClF3N3O3S/c1-5(2)17(4-10(12,13)14)9(18)7-8(21(11,19)20)6(3)15-16-7/h5H,4H2,1-3H3,(H,15,16)
InChIKeyFJHPDJCHILPHCV-UHFFFAOYSA-N
XLogP2.06
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 5-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride (CID 65372920) is 5-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride is Cc1[nH]nc(C(=O)N(CC(F)(F)F)C(C)C)c1S(=O)(=O)Cl.
What is the InChIKey of 5-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is FJHPDJCHILPHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF3N3O3S/c1-5(2)17(4-10(12,13)14)9(18)7-8(21(11,19)20)6(3)15-16-7/h5H,4H2,1-3H3,(H,15,16).
What are the key properties of 5-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride?
5-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 347.75 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65372920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).