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

C23H21N5O2 — CID 69138326

IUPAC1-[1-benzyl-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)cn1Cc1ccccc1
InChIInChI=1S/C23H21N5O2/c29-21(14-22(30)23-24-26-27-25-23)20-13-19(12-11-17-7-3-1-4-8-17)16-28(20)15-18-9-5-2-6-10-18/h1-10,13-14,16,30H,11-12,15H2,(H,24,25,26,27)
InChIKeyNDCOVMOKLPZRAT-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.62
Rot. Bonds8

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

1-[1-benzyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69138326) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[1-benzyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[1-benzyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69138326
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name1-[1-benzyl-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)cn1Cc1ccccc1
InChIInChI=1S/C23H21N5O2/c29-21(14-22(30)23-24-26-27-25-23)20-13-19(12-11-17-7-3-1-4-8-17)16-28(20)15-18-9-5-2-6-10-18/h1-10,13-14,16,30H,11-12,15H2,(H,24,25,26,27)
InChIKeyNDCOVMOKLPZRAT-UHFFFAOYSA-N
XLogP3.62
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.62
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-benzyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[1-benzyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69138326) is 1-[1-benzyl-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-benzyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[1-benzyl-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)cn1Cc1ccccc1.
What is the InChIKey of 1-[1-benzyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is NDCOVMOKLPZRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c29-21(14-22(30)23-24-26-27-25-23)20-13-19(12-11-17-7-3-1-4-8-17)16-28(20)15-18-9-5-2-6-10-18/h1-10,13-14,16,30H,11-12,15H2,(H,24,25,26,27).
What are the key properties of 1-[1-benzyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
1-[1-benzyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 399.45 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).