1-(difluoromethyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-methylpyrazole-4-sulfonamide

C13H22F2N4O3S — CID 51596057

IUPAC1-(difluoromethyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-methylpyrazole-4-sulfonamide
SMILESCOCCN1CC[C@@H](CNS(=O)(=O)c2cnn(C(F)F)c2C)C1
InChIInChI=1S/C13H22F2N4O3S/c1-10-12(8-16-19(10)13(14)15)23(20,21)17-7-11-3-4-18(9-11)5-6-22-2/h8,11,13,17H,3-7,9H2,1-2H3/t11-/m0/s1
InChIKeyKEQUDUXXFSMRGZ-NSHDSACASA-N
MW352.41 g/mol
LogP0.83
Rot. Bonds8

About 1-(difluoromethyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-methylpyrazole-4-sulfonamide

1-(difluoromethyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-methylpyrazole-4-sulfonamide (PubChem CID 51596057) has the molecular formula C13H22F2N4O3S and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-methylpyrazole-4-sulfonamide
PubChem CID51596057
Molecular FormulaC13H22F2N4O3S
Molecular Weight352.41 g/mol
Exact Mass352.14
IUPAC Name1-(difluoromethyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-methylpyrazole-4-sulfonamide
SMILESCOCCN1CC[C@@H](CNS(=O)(=O)c2cnn(C(F)F)c2C)C1
InChIInChI=1S/C13H22F2N4O3S/c1-10-12(8-16-19(10)13(14)15)23(20,21)17-7-11-3-4-18(9-11)5-6-22-2/h8,11,13,17H,3-7,9H2,1-2H3/t11-/m0/s1
InChIKeyKEQUDUXXFSMRGZ-NSHDSACASA-N
XLogP0.83
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-methylpyrazole-4-sulfonamide?
The IUPAC name of 1-(difluoromethyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-methylpyrazole-4-sulfonamide (CID 51596057) is 1-(difluoromethyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-methylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-methylpyrazole-4-sulfonamide?
The canonical SMILES for 1-(difluoromethyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-methylpyrazole-4-sulfonamide is COCCN1CC[C@@H](CNS(=O)(=O)c2cnn(C(F)F)c2C)C1.
What is the InChIKey of 1-(difluoromethyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-methylpyrazole-4-sulfonamide?
The InChIKey is KEQUDUXXFSMRGZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H22F2N4O3S/c1-10-12(8-16-19(10)13(14)15)23(20,21)17-7-11-3-4-18(9-11)5-6-22-2/h8,11,13,17H,3-7,9H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-(difluoromethyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-methylpyrazole-4-sulfonamide?
1-(difluoromethyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-methylpyrazole-4-sulfonamide has a molecular weight of 352.41 g/mol, XLogP of 0.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 51596057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).