(E)-3-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one

C18H17FN4O2 — CID 21358898

IUPAC(E)-3-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one
SMILESCn1cc(Cc2ccc(F)cc2)c(/C(O)=C\C(=O)c2ncn(C)n2)c1
InChIInChI=1S/C18H17FN4O2/c1-22-9-13(7-12-3-5-14(19)6-4-12)15(10-22)16(24)8-17(25)18-20-11-23(2)21-18/h3-6,8-11,24H,7H2,1-2H3/b16-8+
InChIKeyFOMMUQTXDLEOCV-LZYBPNLTSA-N
MW340.36 g/mol
LogP2.67
Rot. Bonds5

About (E)-3-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one

(E)-3-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one (PubChem CID 21358898) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is (E)-3-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one
PubChem CID21358898
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name(E)-3-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one
SMILESCn1cc(Cc2ccc(F)cc2)c(/C(O)=C\C(=O)c2ncn(C)n2)c1
InChIInChI=1S/C18H17FN4O2/c1-22-9-13(7-12-3-5-14(19)6-4-12)15(10-22)16(24)8-17(25)18-20-11-23(2)21-18/h3-6,8-11,24H,7H2,1-2H3/b16-8+
InChIKeyFOMMUQTXDLEOCV-LZYBPNLTSA-N
XLogP2.67
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
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 (E)-3-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one (CID 21358898) is (E)-3-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one is Cn1cc(Cc2ccc(F)cc2)c(/C(O)=C\C(=O)c2ncn(C)n2)c1.
What is the InChIKey of (E)-3-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one?
The InChIKey is FOMMUQTXDLEOCV-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-22-9-13(7-12-3-5-14(19)6-4-12)15(10-22)16(24)8-17(25)18-20-11-23(2)21-18/h3-6,8-11,24H,7H2,1-2H3/b16-8+.
What are the key properties of (E)-3-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one?
(E)-3-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one has a molecular weight of 340.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 21358898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).