4-[(cyclopropylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide

C11H17F3N4O2S — CID 115522772

IUPAC4-[(cyclopropylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide
SMILESO=S(=O)(NCCCC(F)(F)F)c1[nH]ncc1CNC1CC1
InChIInChI=1S/C11H17F3N4O2S/c12-11(13,14)4-1-5-17-21(19,20)10-8(7-16-18-10)6-15-9-2-3-9/h7,9,15,17H,1-6H2,(H,16,18)
InChIKeyCJSWTDOVQVVAKJ-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.28
Rot. Bonds8

About 4-[(cyclopropylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide

4-[(cyclopropylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide (PubChem CID 115522772) has the molecular formula C11H17F3N4O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is 4-[(cyclopropylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound Name4-[(cyclopropylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide
PubChem CID115522772
Molecular FormulaC11H17F3N4O2S
Molecular Weight326.34 g/mol
Exact Mass326.10
IUPAC Name4-[(cyclopropylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide
SMILESO=S(=O)(NCCCC(F)(F)F)c1[nH]ncc1CNC1CC1
InChIInChI=1S/C11H17F3N4O2S/c12-11(13,14)4-1-5-17-21(19,20)10-8(7-16-18-10)6-15-9-2-3-9/h7,9,15,17H,1-6H2,(H,16,18)
InChIKeyCJSWTDOVQVVAKJ-UHFFFAOYSA-N
XLogP1.28
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 47388120
4-(chloromethyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 65754920
N-methyl-4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 65773206
4-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 65773390
N-methyl-4-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 65773396
4-[(cyclopropylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 65773767
4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 65774355
N-methyl-4-(methylaminomethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 65774539
N-cyclopropyl-4-(ethylaminomethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 65784240
4-(aminomethyl)-N-propyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 65784435
4-[(cyclopropylamino)methyl]-N-ethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 65784595
N-ethyl-4-(ethylaminomethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 65784603

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclopropylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide?
The IUPAC name of 4-[(cyclopropylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide (CID 115522772) is 4-[(cyclopropylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for 4-[(cyclopropylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide?
The canonical SMILES for 4-[(cyclopropylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide is O=S(=O)(NCCCC(F)(F)F)c1[nH]ncc1CNC1CC1.
What is the InChIKey of 4-[(cyclopropylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide?
The InChIKey is CJSWTDOVQVVAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O2S/c12-11(13,14)4-1-5-17-21(19,20)10-8(7-16-18-10)6-15-9-2-3-9/h7,9,15,17H,1-6H2,(H,16,18).
What are the key properties of 4-[(cyclopropylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide?
4-[(cyclopropylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide has a molecular weight of 326.34 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclopropylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 115522772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).