1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-4-amine

C12H8F7N3O — CID 46928370

IUPAC1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-4-amine
SMILESCCOc1c(F)c(F)c(-n2ncc(N)c2C(F)(F)F)c(F)c1F
InChIInChI=1S/C12H8F7N3O/c1-2-23-10-7(15)5(13)9(6(14)8(10)16)22-11(12(17,18)19)4(20)3-21-22/h3H,2,20H2,1H3
InChIKeyTUYYDQIUQXGCEJ-UHFFFAOYSA-N
MW343.20 g/mol
LogP3.43
Rot. Bonds3

About 1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-4-amine

1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-4-amine (PubChem CID 46928370) has the molecular formula C12H8F7N3O and a molecular weight of 343.20 g/mol. Its IUPAC name is 1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-4-amine.

Molecular Properties

Compound Name1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-4-amine
PubChem CID46928370
Molecular FormulaC12H8F7N3O
Molecular Weight343.20 g/mol
Exact Mass343.06
IUPAC Name1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-4-amine
SMILESCCOc1c(F)c(F)c(-n2ncc(N)c2C(F)(F)F)c(F)c1F
InChIInChI=1S/C12H8F7N3O/c1-2-23-10-7(15)5(13)9(6(14)8(10)16)22-11(12(17,18)19)4(20)3-21-22/h3H,2,20H2,1H3
InChIKeyTUYYDQIUQXGCEJ-UHFFFAOYSA-N
XLogP3.43
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-amine
CID 46928369
1-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-amine
CID 176658803
1-phenyl-5-(trifluoromethyl)pyrazol-4-amine
CID 42609359
5-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-amine
CID 75355917
ethoxycarbonyl 1-(2,6-difluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163524043
1-(2,5-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-amine
CID 66441025
1-(2-methoxyethyl)-5-(trifluoromethyl)pyrazol-4-amine
CID 118365625
ethyl 5-bromo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 134108717
1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-amine
CID 169213571
3,4-diethoxy-2-fluoroaniline
CID 13454492
4-[4-amino-5-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 66442429
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-4-amine?
The IUPAC name of 1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-4-amine (CID 46928370) is 1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-4-amine.
What is the SMILES notation for 1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-4-amine?
The canonical SMILES for 1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-4-amine is CCOc1c(F)c(F)c(-n2ncc(N)c2C(F)(F)F)c(F)c1F.
What is the InChIKey of 1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-4-amine?
The InChIKey is TUYYDQIUQXGCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F7N3O/c1-2-23-10-7(15)5(13)9(6(14)8(10)16)22-11(12(17,18)19)4(20)3-21-22/h3H,2,20H2,1H3.
What are the key properties of 1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-4-amine?
1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-4-amine has a molecular weight of 343.20 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-4-amine is sourced from PubChem (CID 46928370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).