ethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate

C14H16FN3O2 — CID 135371275

IUPACethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nn(C)c1Cc1ccccc1F
InChIInChI=1S/C14H16FN3O2/c1-3-20-14(19)12-11(18(2)17-13(12)16)8-9-6-4-5-7-10(9)15/h4-7H,3,8H2,1-2H3,(H2,16,17)
InChIKeyBEPLBIUMKZWQJZ-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.91
Rot. Bonds4

About ethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate

ethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate (PubChem CID 135371275) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is ethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate
PubChem CID135371275
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Nameethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nn(C)c1Cc1ccccc1F
InChIInChI=1S/C14H16FN3O2/c1-3-20-14(19)12-11(18(2)17-13(12)16)8-9-6-4-5-7-10(9)15/h4-7H,3,8H2,1-2H3,(H2,16,17)
InChIKeyBEPLBIUMKZWQJZ-UHFFFAOYSA-N
XLogP1.91
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 135371438
ethyl 4-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate
CID 58374879
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate
CID 142141989
ethyl 6-[(2-fluorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 82273376
diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 126572603
ethyl 3-fluoropyridine-2-carboxylate
CID 46311381
ethyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate
CID 70674342
ethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene
CID 142142033
ethyl 4-amino-3-[(2-fluorophenyl)methoxy]benzoate
CID 82778634
ethyl 5-(2,3-difluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382336
ethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
CID 118655209

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate (CID 135371275) is ethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1c(N)nn(C)c1Cc1ccccc1F.
What is the InChIKey of ethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is BEPLBIUMKZWQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-3-20-14(19)12-11(18(2)17-13(12)16)8-9-6-4-5-7-10(9)15/h4-7H,3,8H2,1-2H3,(H2,16,17).
What are the key properties of ethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate?
ethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 277.30 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135371275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).