1-ethyl-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazol-4-amine

C12H12F3N3O2S — CID 43543689

IUPAC1-ethyl-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazol-4-amine
SMILESCCn1cc(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)cn1
InChIInChI=1S/C12H12F3N3O2S/c1-2-18-8-10(7-16-18)17-9-3-5-11(6-4-9)21(19,20)12(13,14)15/h3-8,17H,2H2,1H3
InChIKeyKMKYQGZNUFBYJP-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.94
Rot. Bonds4

About 1-ethyl-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazol-4-amine

1-ethyl-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazol-4-amine (PubChem CID 43543689) has the molecular formula C12H12F3N3O2S and a molecular weight of 319.31 g/mol. Its IUPAC name is 1-ethyl-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-ethyl-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazol-4-amine
PubChem CID43543689
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Name1-ethyl-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazol-4-amine
SMILESCCn1cc(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)cn1
InChIInChI=1S/C12H12F3N3O2S/c1-2-18-8-10(7-16-18)17-9-3-5-11(6-4-9)21(19,20)12(13,14)15/h3-8,17H,2H2,1H3
InChIKeyKMKYQGZNUFBYJP-UHFFFAOYSA-N
XLogP2.94
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazol-4-amine?
The IUPAC name of 1-ethyl-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazol-4-amine (CID 43543689) is 1-ethyl-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazol-4-amine.
What is the SMILES notation for 1-ethyl-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazol-4-amine?
The canonical SMILES for 1-ethyl-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazol-4-amine is CCn1cc(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)cn1.
What is the InChIKey of 1-ethyl-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazol-4-amine?
The InChIKey is KMKYQGZNUFBYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c1-2-18-8-10(7-16-18)17-9-3-5-11(6-4-9)21(19,20)12(13,14)15/h3-8,17H,2H2,1H3.
What are the key properties of 1-ethyl-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazol-4-amine?
1-ethyl-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazol-4-amine has a molecular weight of 319.31 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazol-4-amine is sourced from PubChem (CID 43543689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).