N-benzyl-3-(difluoromethyl)-4-methyl-1-(6-methylsulfonylpyridazin-3-yl)pyrazol-5-amine

C17H17F2N5O2S — CID 22499541

IUPACN-benzyl-3-(difluoromethyl)-4-methyl-1-(6-methylsulfonylpyridazin-3-yl)pyrazol-5-amine
SMILESCc1c(C(F)F)nn(-c2ccc(S(C)(=O)=O)nn2)c1NCc1ccccc1
InChIInChI=1S/C17H17F2N5O2S/c1-11-15(16(18)19)23-24(13-8-9-14(22-21-13)27(2,25)26)17(11)20-10-12-6-4-3-5-7-12/h3-9,16,20H,10H2,1-2H3
InChIKeyKXTDRUQVVFMVEM-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.92
Rot. Bonds6

About N-benzyl-3-(difluoromethyl)-4-methyl-1-(6-methylsulfonylpyridazin-3-yl)pyrazol-5-amine

N-benzyl-3-(difluoromethyl)-4-methyl-1-(6-methylsulfonylpyridazin-3-yl)pyrazol-5-amine (PubChem CID 22499541) has the molecular formula C17H17F2N5O2S and a molecular weight of 393.42 g/mol. Its IUPAC name is N-benzyl-3-(difluoromethyl)-4-methyl-1-(6-methylsulfonylpyridazin-3-yl)pyrazol-5-amine.

Molecular Properties

Compound NameN-benzyl-3-(difluoromethyl)-4-methyl-1-(6-methylsulfonylpyridazin-3-yl)pyrazol-5-amine
PubChem CID22499541
Molecular FormulaC17H17F2N5O2S
Molecular Weight393.42 g/mol
Exact Mass393.11
IUPAC NameN-benzyl-3-(difluoromethyl)-4-methyl-1-(6-methylsulfonylpyridazin-3-yl)pyrazol-5-amine
SMILESCc1c(C(F)F)nn(-c2ccc(S(C)(=O)=O)nn2)c1NCc1ccccc1
InChIInChI=1S/C17H17F2N5O2S/c1-11-15(16(18)19)23-24(13-8-9-14(22-21-13)27(2,25)26)17(11)20-10-12-6-4-3-5-7-12/h3-9,16,20H,10H2,1-2H3
InChIKeyKXTDRUQVVFMVEM-UHFFFAOYSA-N
XLogP2.92
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(difluoromethyl)-4-methyl-1-(6-methylsulfonylpyridazin-3-yl)pyrazol-5-amine?
The IUPAC name of N-benzyl-3-(difluoromethyl)-4-methyl-1-(6-methylsulfonylpyridazin-3-yl)pyrazol-5-amine (CID 22499541) is N-benzyl-3-(difluoromethyl)-4-methyl-1-(6-methylsulfonylpyridazin-3-yl)pyrazol-5-amine.
What is the SMILES notation for N-benzyl-3-(difluoromethyl)-4-methyl-1-(6-methylsulfonylpyridazin-3-yl)pyrazol-5-amine?
The canonical SMILES for N-benzyl-3-(difluoromethyl)-4-methyl-1-(6-methylsulfonylpyridazin-3-yl)pyrazol-5-amine is Cc1c(C(F)F)nn(-c2ccc(S(C)(=O)=O)nn2)c1NCc1ccccc1.
What is the InChIKey of N-benzyl-3-(difluoromethyl)-4-methyl-1-(6-methylsulfonylpyridazin-3-yl)pyrazol-5-amine?
The InChIKey is KXTDRUQVVFMVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O2S/c1-11-15(16(18)19)23-24(13-8-9-14(22-21-13)27(2,25)26)17(11)20-10-12-6-4-3-5-7-12/h3-9,16,20H,10H2,1-2H3.
What are the key properties of N-benzyl-3-(difluoromethyl)-4-methyl-1-(6-methylsulfonylpyridazin-3-yl)pyrazol-5-amine?
N-benzyl-3-(difluoromethyl)-4-methyl-1-(6-methylsulfonylpyridazin-3-yl)pyrazol-5-amine has a molecular weight of 393.42 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(difluoromethyl)-4-methyl-1-(6-methylsulfonylpyridazin-3-yl)pyrazol-5-amine is sourced from PubChem (CID 22499541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).