N-(2,2-difluoroethyl)-5-methyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-3-sulfonamide

C10H18F2N4O2S — CID 115409187

IUPACN-(2,2-difluoroethyl)-5-methyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-3-sulfonamide
SMILESCc1[nH]nc(S(=O)(=O)NCC(F)F)c1CNC(C)C
InChIInChI=1S/C10H18F2N4O2S/c1-6(2)13-4-8-7(3)15-16-10(8)19(17,18)14-5-9(11)12/h6,9,13-14H,4-5H2,1-3H3,(H,15,16)
InChIKeyZVZDQHFSIBDKQT-UHFFFAOYSA-N
MW296.34 g/mol
LogP0.76
Rot. Bonds7

About N-(2,2-difluoroethyl)-5-methyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-3-sulfonamide

N-(2,2-difluoroethyl)-5-methyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-3-sulfonamide (PubChem CID 115409187) has the molecular formula C10H18F2N4O2S and a molecular weight of 296.34 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-5-methyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-5-methyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-3-sulfonamide
PubChem CID115409187
Molecular FormulaC10H18F2N4O2S
Molecular Weight296.34 g/mol
Exact Mass296.11
IUPAC NameN-(2,2-difluoroethyl)-5-methyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-3-sulfonamide
SMILESCc1[nH]nc(S(=O)(=O)NCC(F)F)c1CNC(C)C
InChIInChI=1S/C10H18F2N4O2S/c1-6(2)13-4-8-7(3)15-16-10(8)19(17,18)14-5-9(11)12/h6,9,13-14H,4-5H2,1-3H3,(H,15,16)
InChIKeyZVZDQHFSIBDKQT-UHFFFAOYSA-N
XLogP0.76
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-difluoroethyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide
CID 115409012
5-methyl-4-[(propan-2-ylamino)methyl]-N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-3-sulfonamide
CID 106016083
5-methyl-4-[(propan-2-ylamino)methyl]-N-(1,3,4-thiadiazol-2-yl)-1H-pyrazole-3-sulfonamide
CID 106081244
5-methyl-4-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrazole-3-sulfonamide
CID 106086341
5-methyl-4-[(propan-2-ylamino)methyl]-N-(thian-3-yl)-1H-pyrazole-3-sulfonamide
CID 106081527
5-methyl-N-(3-methylbutyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 106059200
N-(2-ethoxypropyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide
CID 114135418
5-methyl-N-(2-propan-2-yloxyethyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 106077561
5-methyl-N-(2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide
CID 106077898
4-(ethylaminomethyl)-5-methyl-N-(3-methylbutan-2-yl)-1H-pyrazole-3-sulfonamide
CID 106029941
5-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)-1H-pyrazole-3-sulfonamide
CID 114142069
4-(ethylaminomethyl)-5-methyl-N-(4-methylpentan-2-yl)-1H-pyrazole-3-sulfonamide
CID 106028545

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-5-methyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-3-sulfonamide?
The IUPAC name of N-(2,2-difluoroethyl)-5-methyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-3-sulfonamide (CID 115409187) is N-(2,2-difluoroethyl)-5-methyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-3-sulfonamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-5-methyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-3-sulfonamide?
The canonical SMILES for N-(2,2-difluoroethyl)-5-methyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-3-sulfonamide is Cc1[nH]nc(S(=O)(=O)NCC(F)F)c1CNC(C)C.
What is the InChIKey of N-(2,2-difluoroethyl)-5-methyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-3-sulfonamide?
The InChIKey is ZVZDQHFSIBDKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N4O2S/c1-6(2)13-4-8-7(3)15-16-10(8)19(17,18)14-5-9(11)12/h6,9,13-14H,4-5H2,1-3H3,(H,15,16).
What are the key properties of N-(2,2-difluoroethyl)-5-methyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-3-sulfonamide?
N-(2,2-difluoroethyl)-5-methyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-3-sulfonamide has a molecular weight of 296.34 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-5-methyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-3-sulfonamide is sourced from PubChem (CID 115409187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).