1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-4-amine

C12H12F3N3O — CID 43554485

IUPAC1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-4-amine
SMILESCc1nn(C)c(Oc2ccc(C(F)(F)F)cc2)c1N
InChIInChI=1S/C12H12F3N3O/c1-7-10(16)11(18(2)17-7)19-9-5-3-8(4-6-9)12(13,14)15/h3-6H,16H2,1-2H3
InChIKeyLAFIJQNNVQVGGF-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.12
Rot. Bonds2

About 1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-4-amine

1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-4-amine (PubChem CID 43554485) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-4-amine.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-4-amine
PubChem CID43554485
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-4-amine
SMILESCc1nn(C)c(Oc2ccc(C(F)(F)F)cc2)c1N
InChIInChI=1S/C12H12F3N3O/c1-7-10(16)11(18(2)17-7)19-9-5-3-8(4-6-9)12(13,14)15/h3-6H,16H2,1-2H3
InChIKeyLAFIJQNNVQVGGF-UHFFFAOYSA-N
XLogP3.12
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Dimethyl-5-phenoxypyrazole-4-carbonitrile
CID 682833
US10183913, Example 481
CID 56602155
US10183913, Example 242
CID 135230799
US11312688, Example 349
CID 68029408
4,5-Dihydro-1,3-dimethyl-1,H-pyrazolo-(3,4-b)(1,4)-benzoxazepine
CID 198139
1H-Pyrazolo(3,4-b)(1,4)benzoxazepine, 4,5-dihydro-1,3-dimethyl-4-(2-propynyl)-
CID 211030
1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carbonitrile
CID 3794537
N-[(4-methoxyphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine
CID 71940321
1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 1485579
5-(3-fluorophenoxy)-1,3-dimethyl-1H-pyrazol-4-amine dihydrochloride
CID 165669403
1-Methyl-5-phenoxy-3-trifluoromethyl-1H-pyrazole-4-carbaldehyde oxime
CID 139080866
5-(4-Fluorophenoxy)-1,3-dimethyl-4-nitropyrazole
CID 2807349

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-4-amine?
The IUPAC name of 1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-4-amine (CID 43554485) is 1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-4-amine.
What is the SMILES notation for 1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-4-amine?
The canonical SMILES for 1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-4-amine is Cc1nn(C)c(Oc2ccc(C(F)(F)F)cc2)c1N.
What is the InChIKey of 1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-4-amine?
The InChIKey is LAFIJQNNVQVGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-7-10(16)11(18(2)17-7)19-9-5-3-8(4-6-9)12(13,14)15/h3-6H,16H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-4-amine?
1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-4-amine has a molecular weight of 271.24 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-4-amine is sourced from PubChem (CID 43554485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).