methyl 3-amino-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate

C12H10F3N3O2 — CID 67365405

IUPACmethyl 3-amino-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(N)nn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H10F3N3O2/c1-20-12(19)9-4-10(16)17-18(9)5-6-2-7(13)11(15)8(14)3-6/h2-4H,5H2,1H3,(H2,16,17)
InChIKeySPKICFXVMRYYLY-UHFFFAOYSA-N
MW285.23 g/mol
LogP1.72
Rot. Bonds3

About methyl 3-amino-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate

methyl 3-amino-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate (PubChem CID 67365405) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is methyl 3-amino-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate
PubChem CID67365405
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Namemethyl 3-amino-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(N)nn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H10F3N3O2/c1-20-12(19)9-4-10(16)17-18(9)5-6-2-7(13)11(15)8(14)3-6/h2-4H,5H2,1H3,(H2,16,17)
InChIKeySPKICFXVMRYYLY-UHFFFAOYSA-N
XLogP1.72
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-1-(2-fluorobenzyl)-1H-pyrazole-3-carboxylate
CID 11391384
dimethyl 1-(4-fluorobenzyl)-1H-pyrazole-3,5-dicarboxylate
CID 1251544
methyl 1-(N-ethyl-C-phenylcarbonimidoyl)-5-methylpyrazole-3-carboxylate
CID 12883481
Ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate
CID 154637010
1-(4-Fluorobenzyl)-3-methyl-1H-pyrazole-5-carboxylic acid
CID 5187245
Ethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate
CID 2746987
Ethyl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 2883968
methyl 1-[C-(4-fluorophenyl)-N-(2-methylpropyl)carbonimidoyl]-5-methylpyrazole-3-carboxylate
CID 12883477
methyl 5-methyl-1-(N-methyl-C-phenylcarbonimidoyl)pyrazole-3-carboxylate
CID 12883482
Methyl 3-{[(benzyloxy)carbonyl]amino}-1-methyl-1H-pyrazole-5-carboxylate
CID 14266058
Ethyl 5-amino-1-(2,4-difluorophenyl)-1H-pyrazole-3-carboxylate
CID 14994513
Ethyl 5-amino-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylate
CID 24824594

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate?
The IUPAC name of methyl 3-amino-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate (CID 67365405) is methyl 3-amino-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-amino-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate is COC(=O)c1cc(N)nn1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of methyl 3-amino-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate?
The InChIKey is SPKICFXVMRYYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-20-12(19)9-4-10(16)17-18(9)5-6-2-7(13)11(15)8(14)3-6/h2-4H,5H2,1H3,(H2,16,17).
What are the key properties of methyl 3-amino-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate?
methyl 3-amino-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate has a molecular weight of 285.23 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate is sourced from PubChem (CID 67365405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).