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

C23H20FN5O2 — CID 69140438

IUPAC1-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1nn[nH]n1)c1cc(CCc2ccccc2)cn1Cc1ccccc1F
InChIInChI=1S/C23H20FN5O2/c24-19-9-5-4-8-18(19)15-29-14-17(11-10-16-6-2-1-3-7-16)12-20(29)21(30)13-22(31)23-25-27-28-26-23/h1-9,12-14,31H,10-11,15H2,(H,25,26,27,28)
InChIKeyMIJDGNLBTITPEI-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.76
Rot. Bonds8

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

1-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69140438) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 1-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69140438
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name1-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1nn[nH]n1)c1cc(CCc2ccccc2)cn1Cc1ccccc1F
InChIInChI=1S/C23H20FN5O2/c24-19-9-5-4-8-18(19)15-29-14-17(11-10-16-6-2-1-3-7-16)12-20(29)21(30)13-22(31)23-25-27-28-26-23/h1-9,12-14,31H,10-11,15H2,(H,25,26,27,28)
InChIKeyMIJDGNLBTITPEI-UHFFFAOYSA-N
XLogP3.76
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.76
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-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69140438) is 1-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1nn[nH]n1)c1cc(CCc2ccccc2)cn1Cc1ccccc1F.
What is the InChIKey of 1-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is MIJDGNLBTITPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c24-19-9-5-4-8-18(19)15-29-14-17(11-10-16-6-2-1-3-7-16)12-20(29)21(30)13-22(31)23-25-27-28-26-23/h1-9,12-14,31H,10-11,15H2,(H,25,26,27,28).
What are the key properties of 1-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
1-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 417.44 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69140438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).