1-(difluoromethyl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3,5-dimethylpyrazole-4-sulfonamide

C16H21F2N7O2S — CID 19582890

IUPAC1-(difluoromethyl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCCn1ncc(Cn2cc(NS(=O)(=O)c3c(C)nn(C(F)F)c3C)cn2)c1C
InChIInChI=1S/C16H21F2N7O2S/c1-5-24-11(3)13(6-20-24)8-23-9-14(7-19-23)22-28(26,27)15-10(2)21-25(12(15)4)16(17)18/h6-7,9,16,22H,5,8H2,1-4H3
InChIKeyPIBLTZPSXHPOHT-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.47
Rot. Bonds7

About 1-(difluoromethyl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3,5-dimethylpyrazole-4-sulfonamide

1-(difluoromethyl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 19582890) has the molecular formula C16H21F2N7O2S and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID19582890
Molecular FormulaC16H21F2N7O2S
Molecular Weight413.45 g/mol
Exact Mass413.14
IUPAC Name1-(difluoromethyl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCCn1ncc(Cn2cc(NS(=O)(=O)c3c(C)nn(C(F)F)c3C)cn2)c1C
InChIInChI=1S/C16H21F2N7O2S/c1-5-24-11(3)13(6-20-24)8-23-9-14(7-19-23)22-28(26,27)15-10(2)21-25(12(15)4)16(17)18/h6-7,9,16,22H,5,8H2,1-4H3
InChIKeyPIBLTZPSXHPOHT-UHFFFAOYSA-N
XLogP2.47
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-(difluoromethyl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3,5-dimethylpyrazole-4-sulfonamide (CID 19582890) is 1-(difluoromethyl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-(difluoromethyl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3,5-dimethylpyrazole-4-sulfonamide is CCn1ncc(Cn2cc(NS(=O)(=O)c3c(C)nn(C(F)F)c3C)cn2)c1C.
What is the InChIKey of 1-(difluoromethyl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is PIBLTZPSXHPOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N7O2S/c1-5-24-11(3)13(6-20-24)8-23-9-14(7-19-23)22-28(26,27)15-10(2)21-25(12(15)4)16(17)18/h6-7,9,16,22H,5,8H2,1-4H3.
What are the key properties of 1-(difluoromethyl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3,5-dimethylpyrazole-4-sulfonamide?
1-(difluoromethyl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 413.45 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 19582890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).