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

C18H17FN4O3 — CID 59094080

IUPAC(Z)-3-[4-[(4-fluorophenyl)methyl]-1-(methoxymethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCOCn1cc(Cc2ccc(F)cc2)c(/C(O)=C/C(=O)c2ncn[nH]2)c1
InChIInChI=1S/C18H17FN4O3/c1-26-11-23-8-13(6-12-2-4-14(19)5-3-12)15(9-23)16(24)7-17(25)18-20-10-21-22-18/h2-5,7-10,24H,6,11H2,1H3,(H,20,21,22)/b16-7-
InChIKeyRLFNTCIBXOXVSB-APSNUPSMSA-N
MW356.36 g/mol
LogP2.72
Rot. Bonds7

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

(Z)-3-[4-[(4-fluorophenyl)methyl]-1-(methoxymethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 59094080) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is (Z)-3-[4-[(4-fluorophenyl)methyl]-1-(methoxymethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[4-[(4-fluorophenyl)methyl]-1-(methoxymethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID59094080
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name(Z)-3-[4-[(4-fluorophenyl)methyl]-1-(methoxymethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCOCn1cc(Cc2ccc(F)cc2)c(/C(O)=C/C(=O)c2ncn[nH]2)c1
InChIInChI=1S/C18H17FN4O3/c1-26-11-23-8-13(6-12-2-4-14(19)5-3-12)15(9-23)16(24)7-17(25)18-20-10-21-22-18/h2-5,7-10,24H,6,11H2,1H3,(H,20,21,22)/b16-7-
InChIKeyRLFNTCIBXOXVSB-APSNUPSMSA-N
XLogP2.72
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
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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Related Compounds

2-Propen-1-one, 1-(4-((4-fluorophenyl)methyl)-1-propyl-1H-pyrrol-3-yl)-3-hydroxy-3-(1H-1,2,4-triazol-3-yl)-
CID 489190
2-Propen-1-one, 1-(4-((4-fluorophenyl)methyl)-1H-pyrrol-3-yl)-3-hydroxy-3-(1H-1,2,4-triazol-3-yl)-
CID 5480439
(Z)-3-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one
CID 21043615
(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
(Z)-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 59094076
3-[1-[(2-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69137846
3-[5-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69137850
3-[5-benzoyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138027
3-[4-ethyl-1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138133
3-[5-benzoyl-1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138189
3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138308
3-[4-ethyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138630

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(4-fluorophenyl)methyl]-1-(methoxymethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[4-[(4-fluorophenyl)methyl]-1-(methoxymethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 59094080) is (Z)-3-[4-[(4-fluorophenyl)methyl]-1-(methoxymethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[4-[(4-fluorophenyl)methyl]-1-(methoxymethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[4-[(4-fluorophenyl)methyl]-1-(methoxymethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is COCn1cc(Cc2ccc(F)cc2)c(/C(O)=C/C(=O)c2ncn[nH]2)c1.
What is the InChIKey of (Z)-3-[4-[(4-fluorophenyl)methyl]-1-(methoxymethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is RLFNTCIBXOXVSB-APSNUPSMSA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-26-11-23-8-13(6-12-2-4-14(19)5-3-12)15(9-23)16(24)7-17(25)18-20-10-21-22-18/h2-5,7-10,24H,6,11H2,1H3,(H,20,21,22)/b16-7-.
What are the key properties of (Z)-3-[4-[(4-fluorophenyl)methyl]-1-(methoxymethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
(Z)-3-[4-[(4-fluorophenyl)methyl]-1-(methoxymethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 356.36 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(4-fluorophenyl)methyl]-1-(methoxymethyl)pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 59094080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).