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

C11H19F3N4O2S — CID 115522804

IUPAC4-[(propan-2-ylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide
SMILESCC(C)NCc1cn[nH]c1S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C11H19F3N4O2S/c1-8(2)15-6-9-7-16-18-10(9)21(19,20)17-5-3-4-11(12,13)14/h7-8,15,17H,3-6H2,1-2H3,(H,16,18)
InChIKeyFKWCCAZBTLVWTL-UHFFFAOYSA-N
MW328.36 g/mol
LogP1.53
Rot. Bonds8

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

4-[(propan-2-ylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide (PubChem CID 115522804) has the molecular formula C11H19F3N4O2S and a molecular weight of 328.36 g/mol. Its IUPAC name is 4-[(propan-2-ylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound Name4-[(propan-2-ylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide
PubChem CID115522804
Molecular FormulaC11H19F3N4O2S
Molecular Weight328.36 g/mol
Exact Mass328.12
IUPAC Name4-[(propan-2-ylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide
SMILESCC(C)NCc1cn[nH]c1S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C11H19F3N4O2S/c1-8(2)15-6-9-7-16-18-10(9)21(19,20)17-5-3-4-11(12,13)14/h7-8,15,17H,3-6H2,1-2H3,(H,16,18)
InChIKeyFKWCCAZBTLVWTL-UHFFFAOYSA-N
XLogP1.53
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.53
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

4-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 176380993
N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 54876999
4-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 65753557
4-(chloromethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 65754133
4-(chloromethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 65754524
4-(chloromethyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 65754920
4-(chloromethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1H-pyrazole-5-sulfonamide
CID 65757588
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

Frequently Asked Questions

What is the IUPAC name of 4-[(propan-2-ylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide?
The IUPAC name of 4-[(propan-2-ylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide (CID 115522804) is 4-[(propan-2-ylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for 4-[(propan-2-ylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide?
The canonical SMILES for 4-[(propan-2-ylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide is CC(C)NCc1cn[nH]c1S(=O)(=O)NCCCC(F)(F)F.
What is the InChIKey of 4-[(propan-2-ylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide?
The InChIKey is FKWCCAZBTLVWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4O2S/c1-8(2)15-6-9-7-16-18-10(9)21(19,20)17-5-3-4-11(12,13)14/h7-8,15,17H,3-6H2,1-2H3,(H,16,18).
What are the key properties of 4-[(propan-2-ylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide?
4-[(propan-2-ylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide has a molecular weight of 328.36 g/mol, XLogP of 1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(propan-2-ylamino)methyl]-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 115522804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).