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

C16H13FN4O2 — CID 69140848

IUPAC3-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ccn(Cc2ccccc2F)c1)c1ncn[nH]1
InChIInChI=1S/C16H13FN4O2/c17-13-4-2-1-3-11(13)8-21-6-5-12(9-21)14(22)7-15(23)16-18-10-19-20-16/h1-7,9-10,22H,8H2,(H,18,19,20)
InChIKeyWJHLTJRAYJYPNB-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.58
Rot. Bonds5

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

3-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69140848) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is 3-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69140848
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC Name3-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ccn(Cc2ccccc2F)c1)c1ncn[nH]1
InChIInChI=1S/C16H13FN4O2/c17-13-4-2-1-3-11(13)8-21-6-5-12(9-21)14(22)7-15(23)16-18-10-19-20-16/h1-7,9-10,22H,8H2,(H,18,19,20)
InChIKeyWJHLTJRAYJYPNB-UHFFFAOYSA-N
XLogP2.58
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69140848) is 3-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1ccn(Cc2ccccc2F)c1)c1ncn[nH]1.
What is the InChIKey of 3-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is WJHLTJRAYJYPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2/c17-13-4-2-1-3-11(13)8-21-6-5-12(9-21)14(22)7-15(23)16-18-10-19-20-16/h1-7,9-10,22H,8H2,(H,18,19,20).
What are the key properties of 3-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 312.30 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69140848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).