4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline

C13H15F2N3O2S — CID 43683897

IUPAC4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1n[nH]c(C)c1CNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C13H15F2N3O2S/c1-8-12(9(2)18-17-8)7-16-10-3-5-11(6-4-10)21(19,20)13(14)15/h3-6,13,16H,7H2,1-2H3,(H,17,18)
InChIKeyODPVTLVTNMHOMH-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.63
Rot. Bonds5

About 4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline

4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline (PubChem CID 43683897) has the molecular formula C13H15F2N3O2S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
PubChem CID43683897
Molecular FormulaC13H15F2N3O2S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1n[nH]c(C)c1CNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C13H15F2N3O2S/c1-8-12(9(2)18-17-8)7-16-10-3-5-11(6-4-10)21(19,20)13(14)15/h3-6,13,16H,7H2,1-2H3,(H,17,18)
InChIKeyODPVTLVTNMHOMH-UHFFFAOYSA-N
XLogP2.63
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline (CID 43683897) is 4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline is Cc1n[nH]c(C)c1CNc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline?
The InChIKey is ODPVTLVTNMHOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O2S/c1-8-12(9(2)18-17-8)7-16-10-3-5-11(6-4-10)21(19,20)13(14)15/h3-6,13,16H,7H2,1-2H3,(H,17,18).
What are the key properties of 4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline?
4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline has a molecular weight of 315.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 43683897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).