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

C17H15FN4O2 — CID 21358896

IUPAC(Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one
SMILESCn1cnc(C(=O)/C=C(\O)c2c[nH]cc2Cc2ccc(F)cc2)n1
InChIInChI=1S/C17H15FN4O2/c1-22-10-20-17(21-22)16(24)7-15(23)14-9-19-8-12(14)6-11-2-4-13(18)5-3-11/h2-5,7-10,19,23H,6H2,1H3/b15-7-
InChIKeyVXVLGGVQBHDENW-CHHVJCJISA-N
MW326.33 g/mol
LogP2.65
Rot. Bonds5

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

(Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one (PubChem CID 21358896) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is (Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one
PubChem CID21358896
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Name(Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one
SMILESCn1cnc(C(=O)/C=C(\O)c2c[nH]cc2Cc2ccc(F)cc2)n1
InChIInChI=1S/C17H15FN4O2/c1-22-10-20-17(21-22)16(24)7-15(23)14-9-19-8-12(14)6-11-2-4-13(18)5-3-11/h2-5,7-10,19,23H,6H2,1H3/b15-7-
InChIKeyVXVLGGVQBHDENW-CHHVJCJISA-N
XLogP2.65
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.65
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one (CID 21358896) is (Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one is Cn1cnc(C(=O)/C=C(\O)c2c[nH]cc2Cc2ccc(F)cc2)n1.
What is the InChIKey of (Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one?
The InChIKey is VXVLGGVQBHDENW-CHHVJCJISA-N. The full InChI is InChI=1S/C17H15FN4O2/c1-22-10-20-17(21-22)16(24)7-15(23)14-9-19-8-12(14)6-11-2-4-13(18)5-3-11/h2-5,7-10,19,23H,6H2,1H3/b15-7-.
What are the key properties of (Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one?
(Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one has a molecular weight of 326.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 21358896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).