acetonitrile;1-[5-(4-chlorophenyl)-2-[1-[2-(4-chlorophenyl)ethylamino]ethenyl]-3,4-dihydropyrazol-4-yl]-3-hydroxy-2H-pyrrol-5-one

C25H25Cl2N5O2 — CID 143257355

IUPACacetonitrile;1-[5-(4-chlorophenyl)-2-[1-[2-(4-chlorophenyl)ethylamino]ethenyl]-3,4-dihydropyrazol-4-yl]-3-hydroxy-2H-pyrrol-5-one
SMILESC=C(NCCc1ccc(Cl)cc1)N1CC(N2CC(O)=CC2=O)C(c2ccc(Cl)cc2)=N1.CC#N
InChIInChI=1S/C23H22Cl2N4O2.C2H3N/c1-15(26-11-10-16-2-6-18(24)7-3-16)29-14-21(28-13-20(30)12-22(28)31)23(27-29)17-4-8-19(25)9-5-17;1-2-3/h2-9,12,21,26,30H,1,10-11,13-14H2;1H3
InChIKeyQPCVTEJHLFTHPF-UHFFFAOYSA-N
MW498.41 g/mol
LogP4.50
Rot. Bonds7

About acetonitrile;1-[5-(4-chlorophenyl)-2-[1-[2-(4-chlorophenyl)ethylamino]ethenyl]-3,4-dihydropyrazol-4-yl]-3-hydroxy-2H-pyrrol-5-one

acetonitrile;1-[5-(4-chlorophenyl)-2-[1-[2-(4-chlorophenyl)ethylamino]ethenyl]-3,4-dihydropyrazol-4-yl]-3-hydroxy-2H-pyrrol-5-one (PubChem CID 143257355) has the molecular formula C25H25Cl2N5O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is acetonitrile;1-[5-(4-chlorophenyl)-2-[1-[2-(4-chlorophenyl)ethylamino]ethenyl]-3,4-dihydropyrazol-4-yl]-3-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Nameacetonitrile;1-[5-(4-chlorophenyl)-2-[1-[2-(4-chlorophenyl)ethylamino]ethenyl]-3,4-dihydropyrazol-4-yl]-3-hydroxy-2H-pyrrol-5-one
PubChem CID143257355
Molecular FormulaC25H25Cl2N5O2
Molecular Weight498.41 g/mol
Exact Mass497.14
IUPAC Nameacetonitrile;1-[5-(4-chlorophenyl)-2-[1-[2-(4-chlorophenyl)ethylamino]ethenyl]-3,4-dihydropyrazol-4-yl]-3-hydroxy-2H-pyrrol-5-one
SMILESC=C(NCCc1ccc(Cl)cc1)N1CC(N2CC(O)=CC2=O)C(c2ccc(Cl)cc2)=N1.CC#N
InChIInChI=1S/C23H22Cl2N4O2.C2H3N/c1-15(26-11-10-16-2-6-18(24)7-3-16)29-14-21(28-13-20(30)12-22(28)31)23(27-29)17-4-8-19(25)9-5-17;1-2-3/h2-9,12,21,26,30H,1,10-11,13-14H2;1H3
InChIKeyQPCVTEJHLFTHPF-UHFFFAOYSA-N
XLogP4.50
TPSA91.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)ethyl]-N-cyano-4-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 54719275
5-(4-chlorophenyl)-N-[2-(4-chlorophenyl)ethyl]-4-(2-oxopiperidin-1-yl)-3,4-dihydropyrazole-2-carboxamide
CID 142988270
5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperazin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide
CID 87896222
5-(4-fluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide
CID 142680614
N-[2-(4-chlorophenyl)ethyl]-3-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide
CID 46372550
N-[2-(4-chlorophenyl)ethyl]-N'-(cyanomethyl)oxamide
CID 61380619
5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)-2,2-difluoroethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988310
5-(4-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988504
5-(4-chlorophenyl)-N'-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 87896783
N-[2-(4-chlorophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156608080
N-[2-(4-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 78787213
N-[2-(4-chlorophenyl)ethyl]-2-(3-methoxypyrrolidin-1-yl)acetamide
CID 131905828

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-[5-(4-chlorophenyl)-2-[1-[2-(4-chlorophenyl)ethylamino]ethenyl]-3,4-dihydropyrazol-4-yl]-3-hydroxy-2H-pyrrol-5-one?
The IUPAC name of acetonitrile;1-[5-(4-chlorophenyl)-2-[1-[2-(4-chlorophenyl)ethylamino]ethenyl]-3,4-dihydropyrazol-4-yl]-3-hydroxy-2H-pyrrol-5-one (CID 143257355) is acetonitrile;1-[5-(4-chlorophenyl)-2-[1-[2-(4-chlorophenyl)ethylamino]ethenyl]-3,4-dihydropyrazol-4-yl]-3-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for acetonitrile;1-[5-(4-chlorophenyl)-2-[1-[2-(4-chlorophenyl)ethylamino]ethenyl]-3,4-dihydropyrazol-4-yl]-3-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for acetonitrile;1-[5-(4-chlorophenyl)-2-[1-[2-(4-chlorophenyl)ethylamino]ethenyl]-3,4-dihydropyrazol-4-yl]-3-hydroxy-2H-pyrrol-5-one is C=C(NCCc1ccc(Cl)cc1)N1CC(N2CC(O)=CC2=O)C(c2ccc(Cl)cc2)=N1.CC#N.
What is the InChIKey of acetonitrile;1-[5-(4-chlorophenyl)-2-[1-[2-(4-chlorophenyl)ethylamino]ethenyl]-3,4-dihydropyrazol-4-yl]-3-hydroxy-2H-pyrrol-5-one?
The InChIKey is QPCVTEJHLFTHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O2.C2H3N/c1-15(26-11-10-16-2-6-18(24)7-3-16)29-14-21(28-13-20(30)12-22(28)31)23(27-29)17-4-8-19(25)9-5-17;1-2-3/h2-9,12,21,26,30H,1,10-11,13-14H2;1H3.
What are the key properties of acetonitrile;1-[5-(4-chlorophenyl)-2-[1-[2-(4-chlorophenyl)ethylamino]ethenyl]-3,4-dihydropyrazol-4-yl]-3-hydroxy-2H-pyrrol-5-one?
acetonitrile;1-[5-(4-chlorophenyl)-2-[1-[2-(4-chlorophenyl)ethylamino]ethenyl]-3,4-dihydropyrazol-4-yl]-3-hydroxy-2H-pyrrol-5-one has a molecular weight of 498.41 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1-[5-(4-chlorophenyl)-2-[1-[2-(4-chlorophenyl)ethylamino]ethenyl]-3,4-dihydropyrazol-4-yl]-3-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 143257355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).