N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-1-(difluoromethyl)pyrazole-4-sulfonamide

C13H18ClF2N5O2S — CID 51853600

IUPACN-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-1-(difluoromethyl)pyrazole-4-sulfonamide
SMILESCc1nn([C@@H](C)CCNS(=O)(=O)c2cnn(C(F)F)c2)c(C)c1Cl
InChIInChI=1S/C13H18ClF2N5O2S/c1-8(21-10(3)12(14)9(2)19-21)4-5-18-24(22,23)11-6-17-20(7-11)13(15)16/h6-8,13,18H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyGFMSTTITRRXLFS-QMMMGPOBSA-N
MW381.84 g/mol
LogP2.67
Rot. Bonds7

About N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-1-(difluoromethyl)pyrazole-4-sulfonamide

N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-1-(difluoromethyl)pyrazole-4-sulfonamide (PubChem CID 51853600) has the molecular formula C13H18ClF2N5O2S and a molecular weight of 381.84 g/mol. Its IUPAC name is N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-1-(difluoromethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-1-(difluoromethyl)pyrazole-4-sulfonamide
PubChem CID51853600
Molecular FormulaC13H18ClF2N5O2S
Molecular Weight381.84 g/mol
Exact Mass381.08
IUPAC NameN-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-1-(difluoromethyl)pyrazole-4-sulfonamide
SMILESCc1nn([C@@H](C)CCNS(=O)(=O)c2cnn(C(F)F)c2)c(C)c1Cl
InChIInChI=1S/C13H18ClF2N5O2S/c1-8(21-10(3)12(14)9(2)19-21)4-5-18-24(22,23)11-6-17-20(7-11)13(15)16/h6-8,13,18H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyGFMSTTITRRXLFS-QMMMGPOBSA-N
XLogP2.67
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-Chloro-1H-pyrazol-1-YL)-2-methylpropyl]-1,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 19614898
N~4~-[3-(4-Chloro-1H-pyrazol-1-YL)-2-methylpropyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide
CID 19615053
1,3,5-trimethyl-N-{2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1H-pyrazole-4-sulfonamide
CID 71808089
N-[(4-chloro-1-ethyl-1H-pyrazol-3-yl)methyl]-1-ethyl-N-methyl-1H-pyrazole-4-sulfonamide
CID 19582889
1,5-dimethyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1H-pyrazole-4-sulfonamide
CID 19614401
1-(difluoromethyl)-N-[(3S)-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentyl]pyrazole-4-sulfonamide
CID 51853561
4-{[5-(difluoromethyl)-3-methyl-1H-pyrazol-1-yl]sulfonyl}-1,3-dimethyl-1H-pyrazole
CID 19587891
5-(Difluoromethyl)-1-[(1-ethyl-1H-pyrazol-4-YL)sulfonyl]-3-methyl-1H-pyrazole
CID 19588726
4-{[5-(Difluoromethyl)-3-methyl-1H-pyrazol-1-YL]sulfonyl}-1-ethyl-3-methyl-1H-pyrazole
CID 19588868
5-(Difluoromethyl)-3-methyl-1H-pyrazol-1-YL (1-methyl-1H-pyrazol-4-YL) sulfone
CID 19588930
1-(difluoromethyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 29089299
1-(difluoromethyl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide
CID 29089772

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-1-(difluoromethyl)pyrazole-4-sulfonamide?
The IUPAC name of N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-1-(difluoromethyl)pyrazole-4-sulfonamide (CID 51853600) is N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-1-(difluoromethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-1-(difluoromethyl)pyrazole-4-sulfonamide?
The canonical SMILES for N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-1-(difluoromethyl)pyrazole-4-sulfonamide is Cc1nn([C@@H](C)CCNS(=O)(=O)c2cnn(C(F)F)c2)c(C)c1Cl.
What is the InChIKey of N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-1-(difluoromethyl)pyrazole-4-sulfonamide?
The InChIKey is GFMSTTITRRXLFS-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18ClF2N5O2S/c1-8(21-10(3)12(14)9(2)19-21)4-5-18-24(22,23)11-6-17-20(7-11)13(15)16/h6-8,13,18H,4-5H2,1-3H3/t8-/m0/s1.
What are the key properties of N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-1-(difluoromethyl)pyrazole-4-sulfonamide?
N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-1-(difluoromethyl)pyrazole-4-sulfonamide has a molecular weight of 381.84 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-1-(difluoromethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 51853600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).