1-(difluoromethyl)-3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-ylpropyl]pyrazole-4-sulfonamide

C13H22F2N4O2S — CID 51597910

IUPAC1-(difluoromethyl)-3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-ylpropyl]pyrazole-4-sulfonamide
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)NC[C@H](C)N1CCCC1
InChIInChI=1S/C13H22F2N4O2S/c1-9(18-6-4-5-7-18)8-16-22(20,21)12-10(2)17-19(11(12)3)13(14)15/h9,13,16H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyZXPQXXBFZWPCFA-VIFPVBQESA-N
MW336.41 g/mol
LogP1.66
Rot. Bonds6

About 1-(difluoromethyl)-3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-ylpropyl]pyrazole-4-sulfonamide

1-(difluoromethyl)-3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-ylpropyl]pyrazole-4-sulfonamide (PubChem CID 51597910) has the molecular formula C13H22F2N4O2S and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-(difluoromethyl)-3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-ylpropyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(difluoromethyl)-3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-ylpropyl]pyrazole-4-sulfonamide
PubChem CID51597910
Molecular FormulaC13H22F2N4O2S
Molecular Weight336.41 g/mol
Exact Mass336.14
IUPAC Name1-(difluoromethyl)-3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-ylpropyl]pyrazole-4-sulfonamide
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)NC[C@H](C)N1CCCC1
InChIInChI=1S/C13H22F2N4O2S/c1-9(18-6-4-5-7-18)8-16-22(20,21)12-10(2)17-19(11(12)3)13(14)15/h9,13,16H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyZXPQXXBFZWPCFA-VIFPVBQESA-N
XLogP1.66
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-ylpropyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-(difluoromethyl)-3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-ylpropyl]pyrazole-4-sulfonamide (CID 51597910) is 1-(difluoromethyl)-3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-ylpropyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-(difluoromethyl)-3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-ylpropyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-(difluoromethyl)-3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-ylpropyl]pyrazole-4-sulfonamide is Cc1nn(C(F)F)c(C)c1S(=O)(=O)NC[C@H](C)N1CCCC1.
What is the InChIKey of 1-(difluoromethyl)-3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-ylpropyl]pyrazole-4-sulfonamide?
The InChIKey is ZXPQXXBFZWPCFA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22F2N4O2S/c1-9(18-6-4-5-7-18)8-16-22(20,21)12-10(2)17-19(11(12)3)13(14)15/h9,13,16H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of 1-(difluoromethyl)-3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-ylpropyl]pyrazole-4-sulfonamide?
1-(difluoromethyl)-3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-ylpropyl]pyrazole-4-sulfonamide has a molecular weight of 336.41 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-ylpropyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 51597910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).