ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)-4-[(Z)-prop-1-enyl]pyrazole-3-carboxylate

C17H20FN3O2 — CID 142830380

IUPACethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)-4-[(Z)-prop-1-enyl]pyrazole-3-carboxylate
SMILESC/C=C\c1c(C(=O)OCC)nn(Cc2ccccc2F)c1NC
InChIInChI=1S/C17H20FN3O2/c1-4-8-13-15(17(22)23-5-2)20-21(16(13)19-3)11-12-9-6-7-10-14(12)18/h4,6-10,19H,5,11H2,1-3H3/b8-4-
InChIKeyVENBTZHGZDKIBH-YWEYNIOJSA-N
MW317.36 g/mol
LogP3.32
Rot. Bonds6

About ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)-4-[(Z)-prop-1-enyl]pyrazole-3-carboxylate

ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)-4-[(Z)-prop-1-enyl]pyrazole-3-carboxylate (PubChem CID 142830380) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)-4-[(Z)-prop-1-enyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)-4-[(Z)-prop-1-enyl]pyrazole-3-carboxylate
PubChem CID142830380
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Nameethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)-4-[(Z)-prop-1-enyl]pyrazole-3-carboxylate
SMILESC/C=C\c1c(C(=O)OCC)nn(Cc2ccccc2F)c1NC
InChIInChI=1S/C17H20FN3O2/c1-4-8-13-15(17(22)23-5-2)20-21(16(13)19-3)11-12-9-6-7-10-14(12)18/h4,6-10,19H,5,11H2,1-3H3/b8-4-
InChIKeyVENBTZHGZDKIBH-YWEYNIOJSA-N
XLogP3.32
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene
CID 142142033
ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate
CID 142141989
ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate
CID 166162225
methyl 4-amino-5-bromo-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 168911179
diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 126572603
ethyl 5-chloro-1-[(2,4-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate
CID 166162188
ethyl 5-chloro-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate
CID 140938976
diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate
CID 4232507
propyl 5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate
CID 56849012
ethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate
CID 135371275
ethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate
CID 66614118
ethyl 3-fluoropyridine-2-carboxylate
CID 46311381

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)-4-[(Z)-prop-1-enyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)-4-[(Z)-prop-1-enyl]pyrazole-3-carboxylate (CID 142830380) is ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)-4-[(Z)-prop-1-enyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)-4-[(Z)-prop-1-enyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)-4-[(Z)-prop-1-enyl]pyrazole-3-carboxylate is C/C=C\c1c(C(=O)OCC)nn(Cc2ccccc2F)c1NC.
What is the InChIKey of ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)-4-[(Z)-prop-1-enyl]pyrazole-3-carboxylate?
The InChIKey is VENBTZHGZDKIBH-YWEYNIOJSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-4-8-13-15(17(22)23-5-2)20-21(16(13)19-3)11-12-9-6-7-10-14(12)18/h4,6-10,19H,5,11H2,1-3H3/b8-4-.
What are the key properties of ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)-4-[(Z)-prop-1-enyl]pyrazole-3-carboxylate?
ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)-4-[(Z)-prop-1-enyl]pyrazole-3-carboxylate has a molecular weight of 317.36 g/mol, XLogP of 3.32, 6 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)-4-[(Z)-prop-1-enyl]pyrazole-3-carboxylate is sourced from PubChem (CID 142830380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).