N-(3-aminopropyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide

C9H16F2N4O2S — CID 19621226

IUPACN-(3-aminopropyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)NCCCN
InChIInChI=1S/C9H16F2N4O2S/c1-6-8(7(2)15(14-6)9(10)11)18(16,17)13-5-3-4-12/h9,13H,3-5,12H2,1-2H3
InChIKeyKQRITRSXHPKOPV-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.52
Rot. Bonds6

About N-(3-aminopropyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide

N-(3-aminopropyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 19621226) has the molecular formula C9H16F2N4O2S and a molecular weight of 282.32 g/mol. Its IUPAC name is N-(3-aminopropyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID19621226
Molecular FormulaC9H16F2N4O2S
Molecular Weight282.32 g/mol
Exact Mass282.10
IUPAC NameN-(3-aminopropyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)NCCCN
InChIInChI=1S/C9H16F2N4O2S/c1-6-8(7(2)15(14-6)9(10)11)18(16,17)13-5-3-4-12/h9,13H,3-5,12H2,1-2H3
InChIKeyKQRITRSXHPKOPV-UHFFFAOYSA-N
XLogP0.52
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-(3-aminopropyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide (CID 19621226) is N-(3-aminopropyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-(3-aminopropyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(C(F)F)c(C)c1S(=O)(=O)NCCCN.
What is the InChIKey of N-(3-aminopropyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is KQRITRSXHPKOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N4O2S/c1-6-8(7(2)15(14-6)9(10)11)18(16,17)13-5-3-4-12/h9,13H,3-5,12H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide?
N-(3-aminopropyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 282.32 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 19621226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).