N-[4-(difluoromethylsulfonyl)phenyl]-1,3-dimethylpyrazol-4-amine

C12H13F2N3O2S — CID 103894572

IUPACN-[4-(difluoromethylsulfonyl)phenyl]-1,3-dimethylpyrazol-4-amine
SMILESCc1nn(C)cc1Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C12H13F2N3O2S/c1-8-11(7-17(2)16-8)15-9-3-5-10(6-4-9)20(18,19)12(13)14/h3-7,12,15H,1-2H3
InChIKeyPOLFJWSVJHPGEV-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.47
Rot. Bonds4

About N-[4-(difluoromethylsulfonyl)phenyl]-1,3-dimethylpyrazol-4-amine

N-[4-(difluoromethylsulfonyl)phenyl]-1,3-dimethylpyrazol-4-amine (PubChem CID 103894572) has the molecular formula C12H13F2N3O2S and a molecular weight of 301.32 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfonyl)phenyl]-1,3-dimethylpyrazol-4-amine.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfonyl)phenyl]-1,3-dimethylpyrazol-4-amine
PubChem CID103894572
Molecular FormulaC12H13F2N3O2S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC NameN-[4-(difluoromethylsulfonyl)phenyl]-1,3-dimethylpyrazol-4-amine
SMILESCc1nn(C)cc1Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C12H13F2N3O2S/c1-8-11(7-17(2)16-8)15-9-3-5-10(6-4-9)20(18,19)12(13)14/h3-7,12,15H,1-2H3
InChIKeyPOLFJWSVJHPGEV-UHFFFAOYSA-N
XLogP2.47
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-1,3-dimethylpyrazol-4-amine?
The IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-1,3-dimethylpyrazol-4-amine (CID 103894572) is N-[4-(difluoromethylsulfonyl)phenyl]-1,3-dimethylpyrazol-4-amine.
What is the SMILES notation for N-[4-(difluoromethylsulfonyl)phenyl]-1,3-dimethylpyrazol-4-amine?
The canonical SMILES for N-[4-(difluoromethylsulfonyl)phenyl]-1,3-dimethylpyrazol-4-amine is Cc1nn(C)cc1Nc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfonyl)phenyl]-1,3-dimethylpyrazol-4-amine?
The InChIKey is POLFJWSVJHPGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2S/c1-8-11(7-17(2)16-8)15-9-3-5-10(6-4-9)20(18,19)12(13)14/h3-7,12,15H,1-2H3.
What are the key properties of N-[4-(difluoromethylsulfonyl)phenyl]-1,3-dimethylpyrazol-4-amine?
N-[4-(difluoromethylsulfonyl)phenyl]-1,3-dimethylpyrazol-4-amine has a molecular weight of 301.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfonyl)phenyl]-1,3-dimethylpyrazol-4-amine is sourced from PubChem (CID 103894572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).