3-hydroxy-1-[4-(methoxymethyl)-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

C17H17N5O3 — CID 69138713

IUPAC3-hydroxy-1-[4-(methoxymethyl)-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCOCc1cc(C(=O)C=C(O)c2ncn[nH]2)n(Cc2ccccn2)c1
InChIInChI=1S/C17H17N5O3/c1-25-10-12-6-14(15(23)7-16(24)17-19-11-20-21-17)22(8-12)9-13-4-2-3-5-18-13/h2-8,11,24H,9-10H2,1H3,(H,19,20,21)
InChIKeyYPMMEOJAKKBIML-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.98
Rot. Bonds7

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

3-hydroxy-1-[4-(methoxymethyl)-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69138713) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 3-hydroxy-1-[4-(methoxymethyl)-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[4-(methoxymethyl)-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69138713
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name3-hydroxy-1-[4-(methoxymethyl)-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCOCc1cc(C(=O)C=C(O)c2ncn[nH]2)n(Cc2ccccn2)c1
InChIInChI=1S/C17H17N5O3/c1-25-10-12-6-14(15(23)7-16(24)17-19-11-20-21-17)22(8-12)9-13-4-2-3-5-18-13/h2-8,11,24H,9-10H2,1H3,(H,19,20,21)
InChIKeyYPMMEOJAKKBIML-UHFFFAOYSA-N
XLogP1.98
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.98
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 3-hydroxy-1-[4-(methoxymethyl)-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-hydroxy-1-[4-(methoxymethyl)-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69138713) is 3-hydroxy-1-[4-(methoxymethyl)-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-1-[4-(methoxymethyl)-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-1-[4-(methoxymethyl)-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is COCc1cc(C(=O)C=C(O)c2ncn[nH]2)n(Cc2ccccn2)c1.
What is the InChIKey of 3-hydroxy-1-[4-(methoxymethyl)-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is YPMMEOJAKKBIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-25-10-12-6-14(15(23)7-16(24)17-19-11-20-21-17)22(8-12)9-13-4-2-3-5-18-13/h2-8,11,24H,9-10H2,1H3,(H,19,20,21).
What are the key properties of 3-hydroxy-1-[4-(methoxymethyl)-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-hydroxy-1-[4-(methoxymethyl)-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 339.36 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[4-(methoxymethyl)-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).