5-(cyclohexylmethylamino)-3-(difluoromethyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-4-carbaldehyde

C17H21F2N5O3S — CID 22499660

IUPAC5-(cyclohexylmethylamino)-3-(difluoromethyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-4-carbaldehyde
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C=O)c2NCC2CCCCC2)nn1
InChIInChI=1S/C17H21F2N5O3S/c1-28(26,27)14-8-7-13(21-22-14)24-17(12(10-25)15(23-24)16(18)19)20-9-11-5-3-2-4-6-11/h7-8,10-11,16,20H,2-6,9H2,1H3
InChIKeyNCCWHFFUMCUABY-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.81
Rot. Bonds7

About 5-(cyclohexylmethylamino)-3-(difluoromethyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-4-carbaldehyde

5-(cyclohexylmethylamino)-3-(difluoromethyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-4-carbaldehyde (PubChem CID 22499660) has the molecular formula C17H21F2N5O3S and a molecular weight of 413.45 g/mol. Its IUPAC name is 5-(cyclohexylmethylamino)-3-(difluoromethyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(cyclohexylmethylamino)-3-(difluoromethyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-4-carbaldehyde
PubChem CID22499660
Molecular FormulaC17H21F2N5O3S
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Name5-(cyclohexylmethylamino)-3-(difluoromethyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-4-carbaldehyde
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C=O)c2NCC2CCCCC2)nn1
InChIInChI=1S/C17H21F2N5O3S/c1-28(26,27)14-8-7-13(21-22-14)24-17(12(10-25)15(23-24)16(18)19)20-9-11-5-3-2-4-6-11/h7-8,10-11,16,20H,2-6,9H2,1H3
InChIKeyNCCWHFFUMCUABY-UHFFFAOYSA-N
XLogP2.81
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethylamino)-3-(difluoromethyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-(cyclohexylmethylamino)-3-(difluoromethyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-4-carbaldehyde (CID 22499660) is 5-(cyclohexylmethylamino)-3-(difluoromethyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(cyclohexylmethylamino)-3-(difluoromethyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(cyclohexylmethylamino)-3-(difluoromethyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-4-carbaldehyde is CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C=O)c2NCC2CCCCC2)nn1.
What is the InChIKey of 5-(cyclohexylmethylamino)-3-(difluoromethyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-4-carbaldehyde?
The InChIKey is NCCWHFFUMCUABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O3S/c1-28(26,27)14-8-7-13(21-22-14)24-17(12(10-25)15(23-24)16(18)19)20-9-11-5-3-2-4-6-11/h7-8,10-11,16,20H,2-6,9H2,1H3.
What are the key properties of 5-(cyclohexylmethylamino)-3-(difluoromethyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-4-carbaldehyde?
5-(cyclohexylmethylamino)-3-(difluoromethyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-4-carbaldehyde has a molecular weight of 413.45 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethylamino)-3-(difluoromethyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 22499660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).