1-(difluoromethyl)-3,5-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]pyrazole-4-sulfonamide

C13H19F2N5O2S — CID 46968824

IUPAC1-(difluoromethyl)-3,5-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]pyrazole-4-sulfonamide
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)NCCCn1ccnc1C
InChIInChI=1S/C13H19F2N5O2S/c1-9-12(10(2)20(18-9)13(14)15)23(21,22)17-5-4-7-19-8-6-16-11(19)3/h6,8,13,17H,4-5,7H2,1-3H3
InChIKeyMHKRKRREZAXNEJ-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.77
Rot. Bonds7

About 1-(difluoromethyl)-3,5-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]pyrazole-4-sulfonamide

1-(difluoromethyl)-3,5-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]pyrazole-4-sulfonamide (PubChem CID 46968824) has the molecular formula C13H19F2N5O2S and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-(difluoromethyl)-3,5-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(difluoromethyl)-3,5-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]pyrazole-4-sulfonamide
PubChem CID46968824
Molecular FormulaC13H19F2N5O2S
Molecular Weight347.39 g/mol
Exact Mass347.12
IUPAC Name1-(difluoromethyl)-3,5-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]pyrazole-4-sulfonamide
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)NCCCn1ccnc1C
InChIInChI=1S/C13H19F2N5O2S/c1-9-12(10(2)20(18-9)13(14)15)23(21,22)17-5-4-7-19-8-6-16-11(19)3/h6,8,13,17H,4-5,7H2,1-3H3
InChIKeyMHKRKRREZAXNEJ-UHFFFAOYSA-N
XLogP1.77
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3,5-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-(difluoromethyl)-3,5-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]pyrazole-4-sulfonamide (CID 46968824) is 1-(difluoromethyl)-3,5-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-(difluoromethyl)-3,5-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-(difluoromethyl)-3,5-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]pyrazole-4-sulfonamide is Cc1nn(C(F)F)c(C)c1S(=O)(=O)NCCCn1ccnc1C.
What is the InChIKey of 1-(difluoromethyl)-3,5-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]pyrazole-4-sulfonamide?
The InChIKey is MHKRKRREZAXNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N5O2S/c1-9-12(10(2)20(18-9)13(14)15)23(21,22)17-5-4-7-19-8-6-16-11(19)3/h6,8,13,17H,4-5,7H2,1-3H3.
What are the key properties of 1-(difluoromethyl)-3,5-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]pyrazole-4-sulfonamide?
1-(difluoromethyl)-3,5-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]pyrazole-4-sulfonamide has a molecular weight of 347.39 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3,5-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 46968824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).