[4-(trifluoromethyl)phenyl] 3-amino-1-methylpyrazole-5-carboxylate

C12H10F3N3O2 — CID 117218388

IUPAC[4-(trifluoromethyl)phenyl] 3-amino-1-methylpyrazole-5-carboxylate
SMILESCn1nc(N)cc1C(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N3O2/c1-18-9(6-10(16)17-18)11(19)20-8-4-2-7(3-5-8)12(13,14)15/h2-6H,1H3,(H2,16,17)
InChIKeyZWTWJWFFHQFOAT-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.24
Rot. Bonds2

About [4-(trifluoromethyl)phenyl] 3-amino-1-methylpyrazole-5-carboxylate

[4-(trifluoromethyl)phenyl] 3-amino-1-methylpyrazole-5-carboxylate (PubChem CID 117218388) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 3-amino-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 3-amino-1-methylpyrazole-5-carboxylate
PubChem CID117218388
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name[4-(trifluoromethyl)phenyl] 3-amino-1-methylpyrazole-5-carboxylate
SMILESCn1nc(N)cc1C(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N3O2/c1-18-9(6-10(16)17-18)11(19)20-8-4-2-7(3-5-8)12(13,14)15/h2-6H,1H3,(H2,16,17)
InChIKeyZWTWJWFFHQFOAT-UHFFFAOYSA-N
XLogP2.24
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 3-amino-1-methylpyrazole-5-carboxylate
CID 117218391
[3-(trifluoromethyl)phenyl] 3-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117218522
[4-(trifluoromethyl)phenyl] 3-amino-1,2-oxazole-5-carboxylate
CID 117218111
[4-(trifluoromethyl)phenyl] 6-aminopyridine-2-carboxylate
CID 117212841
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethanone
CID 115093201
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
phenyl 3-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117218497
[4-(trifluoromethyl)phenyl] carbonofluoridate
CID 10774714
1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 13370512
(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
CID 70424353
[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
CID 101231372

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 3-amino-1-methylpyrazole-5-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 3-amino-1-methylpyrazole-5-carboxylate (CID 117218388) is [4-(trifluoromethyl)phenyl] 3-amino-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 3-amino-1-methylpyrazole-5-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 3-amino-1-methylpyrazole-5-carboxylate is Cn1nc(N)cc1C(=O)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 3-amino-1-methylpyrazole-5-carboxylate?
The InChIKey is ZWTWJWFFHQFOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-18-9(6-10(16)17-18)11(19)20-8-4-2-7(3-5-8)12(13,14)15/h2-6H,1H3,(H2,16,17).
What are the key properties of [4-(trifluoromethyl)phenyl] 3-amino-1-methylpyrazole-5-carboxylate?
[4-(trifluoromethyl)phenyl] 3-amino-1-methylpyrazole-5-carboxylate has a molecular weight of 285.23 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 3-amino-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 117218388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).