ethyl 1-(3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate

C13H14FN3O2 — CID 162642941

IUPACethyl 1-(3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc(F)c2)nc1NC
InChIInChI=1S/C13H14FN3O2/c1-3-19-13(18)11-8-17(16-12(11)15-2)10-6-4-5-9(14)7-10/h4-8H,3H2,1-2H3,(H,15,16)
InChIKeyZSWHNLUXHPEDMZ-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.23
Rot. Bonds4

About ethyl 1-(3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate

ethyl 1-(3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate (PubChem CID 162642941) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is ethyl 1-(3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate
PubChem CID162642941
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Nameethyl 1-(3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc(F)c2)nc1NC
InChIInChI=1S/C13H14FN3O2/c1-3-19-13(18)11-8-17(16-12(11)15-2)10-6-4-5-9(14)7-10/h4-8H,3H2,1-2H3,(H,15,16)
InChIKeyZSWHNLUXHPEDMZ-UHFFFAOYSA-N
XLogP2.23
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
CID 85270
5-amino-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 746814
ethyl 5-amino-1-(3,5-dimethylphenyl)-1H-pyrazole-4-carboxylate
CID 2111481
Ethyl 5-(2,2,3,3,4,4,4-heptafluorobutanamido)-1-phenyl-1H-pyrazole-4-carboxylate
CID 1756117
ethyl 5-amino-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylate
CID 742041
Ethyl 5-[(2-fluorophenyl)carbamoylamino]-1-(2-hydroxybutyl)pyrazole-4-carboxylate
CID 25211122
Ethyl 5-[(2-fluorophenyl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate
CID 25211212
Ethyl 5-[(3-fluorophenyl)carbamoylamino]-1-(2-hydroxybutyl)pyrazole-4-carboxylate
CID 25211213
Ethyl 5-[(3-fluorophenyl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate
CID 25211214
Ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate
CID 25211215
ethyl 5-amino-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 2727506
Methyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
CID 4191879

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate (CID 162642941) is ethyl 1-(3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2cccc(F)c2)nc1NC.
What is the InChIKey of ethyl 1-(3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate?
The InChIKey is ZSWHNLUXHPEDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-3-19-13(18)11-8-17(16-12(11)15-2)10-6-4-5-9(14)7-10/h4-8H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 1-(3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate?
ethyl 1-(3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate has a molecular weight of 263.27 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate is sourced from PubChem (CID 162642941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).