1-[4-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one

C17H16FN5O2 — CID 69139997

IUPAC1-[4-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESCCc1cc(C(=O)C=C(O)c2nn[nH]n2)n(Cc2ccccc2F)c1
InChIInChI=1S/C17H16FN5O2/c1-2-11-7-14(15(24)8-16(25)17-19-21-22-20-17)23(9-11)10-12-5-3-4-6-13(12)18/h3-9,25H,2,10H2,1H3,(H,19,20,21,22)
InChIKeyFQDIPXAMTABZAS-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.53
Rot. Bonds6

About 1-[4-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one

1-[4-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69139997) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is 1-[4-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69139997
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC Name1-[4-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESCCc1cc(C(=O)C=C(O)c2nn[nH]n2)n(Cc2ccccc2F)c1
InChIInChI=1S/C17H16FN5O2/c1-2-11-7-14(15(24)8-16(25)17-19-21-22-20-17)23(9-11)10-12-5-3-4-6-13(12)18/h3-9,25H,2,10H2,1H3,(H,19,20,21,22)
InChIKeyFQDIPXAMTABZAS-UHFFFAOYSA-N
XLogP2.53
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69139997) is 1-[4-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one is CCc1cc(C(=O)C=C(O)c2nn[nH]n2)n(Cc2ccccc2F)c1.
What is the InChIKey of 1-[4-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is FQDIPXAMTABZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O2/c1-2-11-7-14(15(24)8-16(25)17-19-21-22-20-17)23(9-11)10-12-5-3-4-6-13(12)18/h3-9,25H,2,10H2,1H3,(H,19,20,21,22).
What are the key properties of 1-[4-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
1-[4-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 341.35 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69139997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).