ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate

C14H16FN3O2 — CID 142141989

IUPACethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC)n(Cc2ccccc2F)n1
InChIInChI=1S/C14H16FN3O2/c1-3-20-14(19)12-8-13(16-2)18(17-12)9-10-6-4-5-7-11(10)15/h4-8,16H,3,9H2,1-2H3
InChIKeyMKSOZHFTNNIFTE-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.29
Rot. Bonds5

About ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate

ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate (PubChem CID 142141989) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate
PubChem CID142141989
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Nameethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC)n(Cc2ccccc2F)n1
InChIInChI=1S/C14H16FN3O2/c1-3-20-14(19)12-8-13(16-2)18(17-12)9-10-6-4-5-7-11(10)15/h4-8,16H,3,9H2,1-2H3
InChIKeyMKSOZHFTNNIFTE-UHFFFAOYSA-N
XLogP2.29
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 126572603
ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)-4-[(Z)-prop-1-enyl]pyrazole-3-carboxylate
CID 142830380
methyl 1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrazole-3-carboxylate
CID 118962307
3-[3-ethoxycarbonyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]propyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate
CID 129034804
diethyl 1-[[2-(methoxymethyl)phenyl]methyl]pyrazole-3,5-dicarboxylate
CID 167760051
ethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate
CID 142879522
2-[1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazol-3-yl]-5-hydroxy-1H-pyrimidin-6-one
CID 137253675
ethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene
CID 142142033
ethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate
CID 135371275
ethyl 5-[(4-methylbenzoyl)amino]-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 175125228
ethyl 1-[(4-fluorophenyl)methyl]-5-phenylpyrazole-3-carboxylate
CID 91872759
ethyl 1-[(2-fluorophenyl)methyl]-2-(4-sulfamoylphenyl)imidazole-4-carboxylate
CID 25025619

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate (CID 142141989) is ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate is CCOC(=O)c1cc(NC)n(Cc2ccccc2F)n1.
What is the InChIKey of ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate?
The InChIKey is MKSOZHFTNNIFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-3-20-14(19)12-8-13(16-2)18(17-12)9-10-6-4-5-7-11(10)15/h4-8,16H,3,9H2,1-2H3.
What are the key properties of ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate?
ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate has a molecular weight of 277.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate is sourced from PubChem (CID 142141989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).