N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylpyrazol-4-amine

C12H13F2N3O2S — CID 43543687

IUPACN-[4-(difluoromethylsulfonyl)phenyl]-1-ethylpyrazol-4-amine
SMILESCCn1cc(Nc2ccc(S(=O)(=O)C(F)F)cc2)cn1
InChIInChI=1S/C12H13F2N3O2S/c1-2-17-8-10(7-15-17)16-9-3-5-11(6-4-9)20(18,19)12(13)14/h3-8,12,16H,2H2,1H3
InChIKeyNBJOZGNQMDUGKB-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.64
Rot. Bonds5

About N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylpyrazol-4-amine

N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylpyrazol-4-amine (PubChem CID 43543687) has the molecular formula C12H13F2N3O2S and a molecular weight of 301.32 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylpyrazol-4-amine.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfonyl)phenyl]-1-ethylpyrazol-4-amine
PubChem CID43543687
Molecular FormulaC12H13F2N3O2S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC NameN-[4-(difluoromethylsulfonyl)phenyl]-1-ethylpyrazol-4-amine
SMILESCCn1cc(Nc2ccc(S(=O)(=O)C(F)F)cc2)cn1
InChIInChI=1S/C12H13F2N3O2S/c1-2-17-8-10(7-15-17)16-9-3-5-11(6-4-9)20(18,19)12(13)14/h3-8,12,16H,2H2,1H3
InChIKeyNBJOZGNQMDUGKB-UHFFFAOYSA-N
XLogP2.64
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.64
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-ethylpyrazol-4-amine?
The IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylpyrazol-4-amine (CID 43543687) is N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylpyrazol-4-amine.
What is the SMILES notation for N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylpyrazol-4-amine?
The canonical SMILES for N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylpyrazol-4-amine is CCn1cc(Nc2ccc(S(=O)(=O)C(F)F)cc2)cn1.
What is the InChIKey of N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylpyrazol-4-amine?
The InChIKey is NBJOZGNQMDUGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2S/c1-2-17-8-10(7-15-17)16-9-3-5-11(6-4-9)20(18,19)12(13)14/h3-8,12,16H,2H2,1H3.
What are the key properties of N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylpyrazol-4-amine?
N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylpyrazol-4-amine has a molecular weight of 301.32 g/mol, XLogP of 2.64, 5 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-ethylpyrazol-4-amine is sourced from PubChem (CID 43543687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).