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

C24H21FN4O2 — CID 69138834

IUPAC1-[1-[(4-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ncn[nH]1)c1cc(CCc2ccccc2)cn1Cc1ccc(F)cc1
InChIInChI=1S/C24H21FN4O2/c25-20-10-8-18(9-11-20)14-29-15-19(7-6-17-4-2-1-3-5-17)12-21(29)22(30)13-23(31)24-26-16-27-28-24/h1-5,8-13,15-16,31H,6-7,14H2,(H,26,27,28)
InChIKeyCHAOUOYWZHOXAX-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.36
Rot. Bonds8

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

1-[1-[(4-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69138834) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69138834
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name1-[1-[(4-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ncn[nH]1)c1cc(CCc2ccccc2)cn1Cc1ccc(F)cc1
InChIInChI=1S/C24H21FN4O2/c25-20-10-8-18(9-11-20)14-29-15-19(7-6-17-4-2-1-3-5-17)12-21(29)22(30)13-23(31)24-26-16-27-28-24/h1-5,8-13,15-16,31H,6-7,14H2,(H,26,27,28)
InChIKeyCHAOUOYWZHOXAX-UHFFFAOYSA-N
XLogP4.36
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.36
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 1-[1-[(4-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-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

Related Compounds

(Z)-1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 87712403
3-[5-(4-Fluorophenyl)-4H-1,2,4-triazol-3-YL]-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine
CID 53192233
1-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
CID 91365365
1H-Pyrrole-2-carboxylic acid, 4-(3-hydroxy-1-oxo-3-(1H-1,2,4-triazol-3-yl)-2-propenyl)-1-(phenylmethyl)-
CID 5482419
1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1H-1,2,4-triazol-3-yl)propane-1,3-dione
CID 16073037
[(2S)-4-(1-methylpyrrole-2-carbonyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-1-yl]-phenylmethanone
CID 164634137
3-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]-1H-1,2,4-triazole-5-carboxylic acid
CID 22256772
N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-1-methylpyrrole-2-carboxamide
CID 57513796
(Z)-1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 59110099
N,N-dimethyl-1-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine;phenyl(pyridin-2-yl)methanone
CID 68118539
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-[2-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69137997

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69138834) is 1-[1-[(4-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1ncn[nH]1)c1cc(CCc2ccccc2)cn1Cc1ccc(F)cc1.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is CHAOUOYWZHOXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c25-20-10-8-18(9-11-20)14-29-15-19(7-6-17-4-2-1-3-5-17)12-21(29)22(30)13-23(31)24-26-16-27-28-24/h1-5,8-13,15-16,31H,6-7,14H2,(H,26,27,28).
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
1-[1-[(4-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 416.46 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).