ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate

C14H16FN2O2+ — CID 140699868

IUPACethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate
SMILESCCOC(=O)c1cc(C)[n+](Cc2ccccc2F)[nH]1
InChIInChI=1S/C14H15FN2O2/c1-3-19-14(18)13-8-10(2)17(16-13)9-11-6-4-5-7-12(11)15/h4-8H,3,9H2,1-2H3/p+1
InChIKeyCVJHNHSCYRRPBN-UHFFFAOYSA-O
MW263.29 g/mol
LogP1.97
Rot. Bonds4

About ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate

ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate (PubChem CID 140699868) has the molecular formula C14H16FN2O2+ and a molecular weight of 263.29 g/mol. Its IUPAC name is ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate
PubChem CID140699868
Molecular FormulaC14H16FN2O2+
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nameethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate
SMILESCCOC(=O)c1cc(C)[n+](Cc2ccccc2F)[nH]1
InChIInChI=1S/C14H15FN2O2/c1-3-19-14(18)13-8-10(2)17(16-13)9-11-6-4-5-7-12(11)15/h4-8H,3,9H2,1-2H3/p+1
InChIKeyCVJHNHSCYRRPBN-UHFFFAOYSA-O
XLogP1.97
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate?
The IUPAC name of ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate (CID 140699868) is ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate?
The canonical SMILES for ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate is CCOC(=O)c1cc(C)[n+](Cc2ccccc2F)[nH]1.
What is the InChIKey of ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate?
The InChIKey is CVJHNHSCYRRPBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15FN2O2/c1-3-19-14(18)13-8-10(2)17(16-13)9-11-6-4-5-7-12(11)15/h4-8H,3,9H2,1-2H3/p+1.
What are the key properties of ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate?
ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate is sourced from PubChem (CID 140699868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).