methyl 5-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

C11H7F5N2O2 — CID 135005924

IUPACmethyl 5-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC(c2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C11H7F5N2O2/c1-20-11(19)4-2-3(17-18-4)5-6(12)8(14)10(16)9(15)7(5)13/h3,17H,2H2,1H3
InChIKeyUKHLNFPLJUYWON-UHFFFAOYSA-N
MW294.18 g/mol
LogP1.95
Rot. Bonds2

About methyl 5-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

methyl 5-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (PubChem CID 135005924) has the molecular formula C11H7F5N2O2 and a molecular weight of 294.18 g/mol. Its IUPAC name is methyl 5-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
PubChem CID135005924
Molecular FormulaC11H7F5N2O2
Molecular Weight294.18 g/mol
Exact Mass294.04
IUPAC Namemethyl 5-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC(c2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C11H7F5N2O2/c1-20-11(19)4-2-3(17-18-4)5-6(12)8(14)10(16)9(15)7(5)13/h3,17H,2H2,1H3
InChIKeyUKHLNFPLJUYWON-UHFFFAOYSA-N
XLogP1.95
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 162419202
ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 67765909
1-[5-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone
CID 24179465
methyl 5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 272634
methyl5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 21766363
methyl (5S)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 92247341
methyl (5R)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 92534456

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (CID 135005924) is methyl 5-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is COC(=O)C1=NNC(c2c(F)c(F)c(F)c(F)c2F)C1.
What is the InChIKey of methyl 5-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The InChIKey is UKHLNFPLJUYWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5N2O2/c1-20-11(19)4-2-3(17-18-4)5-6(12)8(14)10(16)9(15)7(5)13/h3,17H,2H2,1H3.
What are the key properties of methyl 5-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
methyl 5-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate has a molecular weight of 294.18 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 135005924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).