1-(difluoromethyl)-N-[(4-fluorophenyl)-(1H-imidazol-2-yl)methyl]-N,5-dimethylpyrazole-4-sulfonamide

C16H16F3N5O2S — CID 167824405

IUPAC1-(difluoromethyl)-N-[(4-fluorophenyl)-(1H-imidazol-2-yl)methyl]-N,5-dimethylpyrazole-4-sulfonamide
SMILESCc1c(S(=O)(=O)N(C)C(c2ccc(F)cc2)c2ncc[nH]2)cnn1C(F)F
InChIInChI=1S/C16H16F3N5O2S/c1-10-13(9-22-24(10)16(18)19)27(25,26)23(2)14(15-20-7-8-21-15)11-3-5-12(17)6-4-11/h3-9,14,16H,1-2H3,(H,20,21)
InChIKeySXIJXQIPTZACGF-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.86
Rot. Bonds6

About 1-(difluoromethyl)-N-[(4-fluorophenyl)-(1H-imidazol-2-yl)methyl]-N,5-dimethylpyrazole-4-sulfonamide

1-(difluoromethyl)-N-[(4-fluorophenyl)-(1H-imidazol-2-yl)methyl]-N,5-dimethylpyrazole-4-sulfonamide (PubChem CID 167824405) has the molecular formula C16H16F3N5O2S and a molecular weight of 399.40 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[(4-fluorophenyl)-(1H-imidazol-2-yl)methyl]-N,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[(4-fluorophenyl)-(1H-imidazol-2-yl)methyl]-N,5-dimethylpyrazole-4-sulfonamide
PubChem CID167824405
Molecular FormulaC16H16F3N5O2S
Molecular Weight399.40 g/mol
Exact Mass399.10
IUPAC Name1-(difluoromethyl)-N-[(4-fluorophenyl)-(1H-imidazol-2-yl)methyl]-N,5-dimethylpyrazole-4-sulfonamide
SMILESCc1c(S(=O)(=O)N(C)C(c2ccc(F)cc2)c2ncc[nH]2)cnn1C(F)F
InChIInChI=1S/C16H16F3N5O2S/c1-10-13(9-22-24(10)16(18)19)27(25,26)23(2)14(15-20-7-8-21-15)11-3-5-12(17)6-4-11/h3-9,14,16H,1-2H3,(H,20,21)
InChIKeySXIJXQIPTZACGF-UHFFFAOYSA-N
XLogP2.86
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[(4-fluorophenyl)-(1H-imidazol-2-yl)methyl]-N,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-(difluoromethyl)-N-[(4-fluorophenyl)-(1H-imidazol-2-yl)methyl]-N,5-dimethylpyrazole-4-sulfonamide (CID 167824405) is 1-(difluoromethyl)-N-[(4-fluorophenyl)-(1H-imidazol-2-yl)methyl]-N,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[(4-fluorophenyl)-(1H-imidazol-2-yl)methyl]-N,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-(difluoromethyl)-N-[(4-fluorophenyl)-(1H-imidazol-2-yl)methyl]-N,5-dimethylpyrazole-4-sulfonamide is Cc1c(S(=O)(=O)N(C)C(c2ccc(F)cc2)c2ncc[nH]2)cnn1C(F)F.
What is the InChIKey of 1-(difluoromethyl)-N-[(4-fluorophenyl)-(1H-imidazol-2-yl)methyl]-N,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is SXIJXQIPTZACGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2S/c1-10-13(9-22-24(10)16(18)19)27(25,26)23(2)14(15-20-7-8-21-15)11-3-5-12(17)6-4-11/h3-9,14,16H,1-2H3,(H,20,21).
What are the key properties of 1-(difluoromethyl)-N-[(4-fluorophenyl)-(1H-imidazol-2-yl)methyl]-N,5-dimethylpyrazole-4-sulfonamide?
1-(difluoromethyl)-N-[(4-fluorophenyl)-(1H-imidazol-2-yl)methyl]-N,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 399.40 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[(4-fluorophenyl)-(1H-imidazol-2-yl)methyl]-N,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 167824405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).