4-[[4-(difluoromethylsulfonyl)anilino]methyl]-1-methylpyrazol-5-amine

C12H14F2N4O2S — CID 79529335

IUPAC4-[[4-(difluoromethylsulfonyl)anilino]methyl]-1-methylpyrazol-5-amine
SMILESCn1ncc(CNc2ccc(S(=O)(=O)C(F)F)cc2)c1N
InChIInChI=1S/C12H14F2N4O2S/c1-18-11(15)8(7-17-18)6-16-9-2-4-10(5-3-9)21(19,20)12(13)14/h2-5,7,12,16H,6,15H2,1H3
InChIKeyLKVRQJOZJVMWFG-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.61
Rot. Bonds5

About 4-[[4-(difluoromethylsulfonyl)anilino]methyl]-1-methylpyrazol-5-amine

4-[[4-(difluoromethylsulfonyl)anilino]methyl]-1-methylpyrazol-5-amine (PubChem CID 79529335) has the molecular formula C12H14F2N4O2S and a molecular weight of 316.33 g/mol. Its IUPAC name is 4-[[4-(difluoromethylsulfonyl)anilino]methyl]-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name4-[[4-(difluoromethylsulfonyl)anilino]methyl]-1-methylpyrazol-5-amine
PubChem CID79529335
Molecular FormulaC12H14F2N4O2S
Molecular Weight316.33 g/mol
Exact Mass316.08
IUPAC Name4-[[4-(difluoromethylsulfonyl)anilino]methyl]-1-methylpyrazol-5-amine
SMILESCn1ncc(CNc2ccc(S(=O)(=O)C(F)F)cc2)c1N
InChIInChI=1S/C12H14F2N4O2S/c1-18-11(15)8(7-17-18)6-16-9-2-4-10(5-3-9)21(19,20)12(13)14/h2-5,7,12,16H,6,15H2,1H3
InChIKeyLKVRQJOZJVMWFG-UHFFFAOYSA-N
XLogP1.61
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-4-[(4-methylsulfonylanilino)methyl]pyrazol-5-amine
CID 79524226
4-[(5-amino-1-methylpyrazol-4-yl)methylamino]-N-ethylbenzenesulfonamide
CID 79529334
4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline
CID 104576936
N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 43683883
N-[(5-amino-1-methylpyrazol-4-yl)methyl]methanesulfonamide
CID 79523433
N-[(5-amino-1-methylpyrazol-4-yl)methyl]propane-2-sulfonamide
CID 79524212
4-(difluoromethylsulfonyl)-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62759433
N-[4-(difluoromethylsulfonyl)phenyl]-1-methylpyrazol-4-amine
CID 43543793
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 79529330
5-[[4-(difluoromethylsulfonyl)anilino]methyl]-N,N-dimethylpyridin-2-amine
CID 47053671
4-(difluoromethylsulfonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline
CID 56815183
4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
CID 60966150

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethylsulfonyl)anilino]methyl]-1-methylpyrazol-5-amine?
The IUPAC name of 4-[[4-(difluoromethylsulfonyl)anilino]methyl]-1-methylpyrazol-5-amine (CID 79529335) is 4-[[4-(difluoromethylsulfonyl)anilino]methyl]-1-methylpyrazol-5-amine.
What is the SMILES notation for 4-[[4-(difluoromethylsulfonyl)anilino]methyl]-1-methylpyrazol-5-amine?
The canonical SMILES for 4-[[4-(difluoromethylsulfonyl)anilino]methyl]-1-methylpyrazol-5-amine is Cn1ncc(CNc2ccc(S(=O)(=O)C(F)F)cc2)c1N.
What is the InChIKey of 4-[[4-(difluoromethylsulfonyl)anilino]methyl]-1-methylpyrazol-5-amine?
The InChIKey is LKVRQJOZJVMWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O2S/c1-18-11(15)8(7-17-18)6-16-9-2-4-10(5-3-9)21(19,20)12(13)14/h2-5,7,12,16H,6,15H2,1H3.
What are the key properties of 4-[[4-(difluoromethylsulfonyl)anilino]methyl]-1-methylpyrazol-5-amine?
4-[[4-(difluoromethylsulfonyl)anilino]methyl]-1-methylpyrazol-5-amine has a molecular weight of 316.33 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethylsulfonyl)anilino]methyl]-1-methylpyrazol-5-amine is sourced from PubChem (CID 79529335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).