N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide

C14H20BrF2N5O2S — CID 19582943

IUPACN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(CCCNS(=O)(=O)c2c(C)nn(C(F)F)c2C)c(C)c1Br
InChIInChI=1S/C14H20BrF2N5O2S/c1-8-12(15)10(3)21(19-8)7-5-6-18-25(23,24)13-9(2)20-22(11(13)4)14(16)17/h14,18H,5-7H2,1-4H3
InChIKeyDCNCRSDKEAAOBI-UHFFFAOYSA-N
MW440.31 g/mol
LogP2.84
Rot. Bonds7

About N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 19582943) has the molecular formula C14H20BrF2N5O2S and a molecular weight of 440.31 g/mol. Its IUPAC name is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID19582943
Molecular FormulaC14H20BrF2N5O2S
Molecular Weight440.31 g/mol
Exact Mass439.05
IUPAC NameN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(CCCNS(=O)(=O)c2c(C)nn(C(F)F)c2C)c(C)c1Br
InChIInChI=1S/C14H20BrF2N5O2S/c1-8-12(15)10(3)21(19-8)7-5-6-18-25(23,24)13-9(2)20-22(11(13)4)14(16)17/h14,18H,5-7H2,1-4H3
InChIKeyDCNCRSDKEAAOBI-UHFFFAOYSA-N
XLogP2.84
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide (CID 19582943) is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(CCCNS(=O)(=O)c2c(C)nn(C(F)F)c2C)c(C)c1Br.
What is the InChIKey of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is DCNCRSDKEAAOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF2N5O2S/c1-8-12(15)10(3)21(19-8)7-5-6-18-25(23,24)13-9(2)20-22(11(13)4)14(16)17/h14,18H,5-7H2,1-4H3.
What are the key properties of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide?
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 440.31 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 19582943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).