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

C16H16N6O2 — CID 69138987

IUPAC1-[4-ethyl-1-(pyridin-4-ylmethyl)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(Cc2ccncc2)c1
InChIInChI=1S/C16H16N6O2/c1-2-11-7-13(14(23)8-15(24)16-18-20-21-19-16)22(9-11)10-12-3-5-17-6-4-12/h3-9,24H,2,10H2,1H3,(H,18,19,20,21)
InChIKeyUCDHMNLRVWAEIO-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.79
Rot. Bonds6

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

1-[4-ethyl-1-(pyridin-4-ylmethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69138987) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-[4-ethyl-1-(pyridin-4-ylmethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-ethyl-1-(pyridin-4-ylmethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69138987
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name1-[4-ethyl-1-(pyridin-4-ylmethyl)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(Cc2ccncc2)c1
InChIInChI=1S/C16H16N6O2/c1-2-11-7-13(14(23)8-15(24)16-18-20-21-19-16)22(9-11)10-12-3-5-17-6-4-12/h3-9,24H,2,10H2,1H3,(H,18,19,20,21)
InChIKeyUCDHMNLRVWAEIO-UHFFFAOYSA-N
XLogP1.79
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.79
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-ethyl-1-(pyridin-4-ylmethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-ethyl-1-(pyridin-4-ylmethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69138987) is 1-[4-ethyl-1-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-ethyl-1-(pyridin-4-ylmethyl)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(Cc2ccncc2)c1.
What is the InChIKey of 1-[4-ethyl-1-(pyridin-4-ylmethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is UCDHMNLRVWAEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-2-11-7-13(14(23)8-15(24)16-18-20-21-19-16)22(9-11)10-12-3-5-17-6-4-12/h3-9,24H,2,10H2,1H3,(H,18,19,20,21).
What are the key properties of 1-[4-ethyl-1-(pyridin-4-ylmethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
1-[4-ethyl-1-(pyridin-4-ylmethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 324.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-1-(pyridin-4-ylmethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).