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

C22H16FN5O3 — CID 69140051

IUPAC1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(c1ccccc1)c1cc(C(=O)C=C(O)c2nn[nH]n2)n(Cc2ccc(F)cc2)c1
InChIInChI=1S/C22H16FN5O3/c23-17-8-6-14(7-9-17)12-28-13-16(21(31)15-4-2-1-3-5-15)10-18(28)19(29)11-20(30)22-24-26-27-25-22/h1-11,13,30H,12H2,(H,24,25,26,27)
InChIKeyCKGYHGMYQRMQHB-UHFFFAOYSA-N
MW417.40 g/mol
LogP3.20
Rot. Bonds7

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

1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69140051) has the molecular formula C22H16FN5O3 and a molecular weight of 417.40 g/mol. Its IUPAC name is 1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69140051
Molecular FormulaC22H16FN5O3
Molecular Weight417.40 g/mol
Exact Mass417.12
IUPAC Name1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(c1ccccc1)c1cc(C(=O)C=C(O)c2nn[nH]n2)n(Cc2ccc(F)cc2)c1
InChIInChI=1S/C22H16FN5O3/c23-17-8-6-14(7-9-17)12-28-13-16(21(31)15-4-2-1-3-5-15)10-18(28)19(29)11-20(30)22-24-26-27-25-22/h1-11,13,30H,12H2,(H,24,25,26,27)
InChIKeyCKGYHGMYQRMQHB-UHFFFAOYSA-N
XLogP3.20
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69140051) is 1-[4-benzoyl-1-[(4-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-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(c1ccccc1)c1cc(C(=O)C=C(O)c2nn[nH]n2)n(Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is CKGYHGMYQRMQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O3/c23-17-8-6-14(7-9-17)12-28-13-16(21(31)15-4-2-1-3-5-15)10-18(28)19(29)11-20(30)22-24-26-27-25-22/h1-11,13,30H,12H2,(H,24,25,26,27).
What are the key properties of 1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 417.40 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69140051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).