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

C21H27F2N5O4S — CID 29092773

IUPAC1-(difluoromethyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylpyrazole-4-sulfonamide
SMILESCCn1cc(CN(Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2cnn(C(F)F)c2C)c(C)n1
InChIInChI=1S/C21H27F2N5O4S/c1-6-26-12-17(14(2)25-26)13-27(11-16-7-8-18(31-4)19(9-16)32-5)33(29,30)20-10-24-28(15(20)3)21(22)23/h7-10,12,21H,6,11,13H2,1-5H3
InChIKeyCALFAFMKTVBHQK-UHFFFAOYSA-N
MW483.54 g/mol
LogP3.52
Rot. Bonds10

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

1-(difluoromethyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylpyrazole-4-sulfonamide (PubChem CID 29092773) has the molecular formula C21H27F2N5O4S and a molecular weight of 483.54 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylpyrazole-4-sulfonamide
PubChem CID29092773
Molecular FormulaC21H27F2N5O4S
Molecular Weight483.54 g/mol
Exact Mass483.18
IUPAC Name1-(difluoromethyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylpyrazole-4-sulfonamide
SMILESCCn1cc(CN(Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2cnn(C(F)F)c2C)c(C)n1
InChIInChI=1S/C21H27F2N5O4S/c1-6-26-12-17(14(2)25-26)13-27(11-16-7-8-18(31-4)19(9-16)32-5)33(29,30)20-10-24-28(15(20)3)21(22)23/h7-10,12,21H,6,11,13H2,1-5H3
InChIKeyCALFAFMKTVBHQK-UHFFFAOYSA-N
XLogP3.52
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylpyrazole-4-sulfonamide?
The IUPAC name of 1-(difluoromethyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylpyrazole-4-sulfonamide (CID 29092773) is 1-(difluoromethyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylpyrazole-4-sulfonamide?
The canonical SMILES for 1-(difluoromethyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylpyrazole-4-sulfonamide is CCn1cc(CN(Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2cnn(C(F)F)c2C)c(C)n1.
What is the InChIKey of 1-(difluoromethyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylpyrazole-4-sulfonamide?
The InChIKey is CALFAFMKTVBHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O4S/c1-6-26-12-17(14(2)25-26)13-27(11-16-7-8-18(31-4)19(9-16)32-5)33(29,30)20-10-24-28(15(20)3)21(22)23/h7-10,12,21H,6,11,13H2,1-5H3.
What are the key properties of 1-(difluoromethyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylpyrazole-4-sulfonamide?
1-(difluoromethyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylpyrazole-4-sulfonamide has a molecular weight of 483.54 g/mol, XLogP of 3.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 29092773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).