bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);(E)-but-2-enedioic acid;4-[3-(4-chlorophenyl)-5-(1-propylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine

C69H80Cl3N15O4 — CID 159224657

IUPACbis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);(E)-but-2-enedioic acid;4-[3-(4-chlorophenyl)-5-(1-propylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine
SMILESCCC(C)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.CCC(C)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.CCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C22H26ClN5.C21H24ClN5.C4H4O4/c2*1-3-15(2)28-12-9-17(10-13-28)22-20(19-8-11-24-14-25-19)21(26-27-22)16-4-6-18(23)7-5-16;1-2-11-27-12-8-16(9-13-27)21-19(18-7-10-23-14-24-18)20(25-26-21)15-3-5-17(22)6-4-15;5-3(6)1-2-4(7)8/h2*4-8,11,14-15,17H,3,9-10,12-13H2,1-2H3,(H,26,27);3-7,10,14,16H,2,8-9,11-13H2,1H3,(H,25,26);1-2H,(H,5,6)(H,7,8)/b;;;2-1+
InChIKeyRMIAWWLKSXNYPY-FFWMQHKVSA-N
MW1289.86 g/mol
LogP14.82
Rot. Bonds17

About bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);(E)-but-2-enedioic acid;4-[3-(4-chlorophenyl)-5-(1-propylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine

bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);(E)-but-2-enedioic acid;4-[3-(4-chlorophenyl)-5-(1-propylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine (PubChem CID 159224657) has the molecular formula C69H80Cl3N15O4 and a molecular weight of 1289.86 g/mol. Its IUPAC name is bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);(E)-but-2-enedioic acid;4-[3-(4-chlorophenyl)-5-(1-propylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine.

Molecular Properties

Compound Namebis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);(E)-but-2-enedioic acid;4-[3-(4-chlorophenyl)-5-(1-propylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine
PubChem CID159224657
Molecular FormulaC69H80Cl3N15O4
Molecular Weight1289.86 g/mol
Exact Mass1287.56
IUPAC Namebis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);(E)-but-2-enedioic acid;4-[3-(4-chlorophenyl)-5-(1-propylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine
SMILESCCC(C)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.CCC(C)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.CCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C22H26ClN5.C21H24ClN5.C4H4O4/c2*1-3-15(2)28-12-9-17(10-13-28)22-20(19-8-11-24-14-25-19)21(26-27-22)16-4-6-18(23)7-5-16;1-2-11-27-12-8-16(9-13-27)21-19(18-7-10-23-14-24-18)20(25-26-21)15-3-5-17(22)6-4-15;5-3(6)1-2-4(7)8/h2*4-8,11,14-15,17H,3,9-10,12-13H2,1-2H3,(H,26,27);3-7,10,14,16H,2,8-9,11-13H2,1H3,(H,25,26);1-2H,(H,5,6)(H,7,8)/b;;;2-1+
InChIKeyRMIAWWLKSXNYPY-FFWMQHKVSA-N
XLogP14.82
TPSA247.70 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001289.86
LogP ≤ 514.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);(E)-but-2-enedioic acid;4-[3-(4-chlorophenyl)-5-(1-propylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 10024629
4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 46884779
1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;hydrochloride
CID 22037518
(E)-but-2-enedioic acid;4-[3-(4-chlorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]cyclohexyl]-N,N-dimethylmethanamine;1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-2-ol;methane
CID 160938474
[2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate
CID 10322807
1-[4-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 91065681
[(2R)-1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexyl]pyrrolidin-2-yl]methanol
CID 10388404
1-[4-[3-(3,4-dichlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10071437
(2S)-1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;hydrochloride
CID 70209192
1-[4-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10318523
1-[4-[3-(4-chlorophenyl)-4-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 22973140
4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1-methylpiperidin-2-one
CID 22953866

Frequently Asked Questions

What is the IUPAC name of bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);(E)-but-2-enedioic acid;4-[3-(4-chlorophenyl)-5-(1-propylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine?
The IUPAC name of bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);(E)-but-2-enedioic acid;4-[3-(4-chlorophenyl)-5-(1-propylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine (CID 159224657) is bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);(E)-but-2-enedioic acid;4-[3-(4-chlorophenyl)-5-(1-propylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine.
What is the SMILES notation for bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);(E)-but-2-enedioic acid;4-[3-(4-chlorophenyl)-5-(1-propylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine?
The canonical SMILES for bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);(E)-but-2-enedioic acid;4-[3-(4-chlorophenyl)-5-(1-propylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine is CCC(C)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.CCC(C)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.CCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);(E)-but-2-enedioic acid;4-[3-(4-chlorophenyl)-5-(1-propylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine?
The InChIKey is RMIAWWLKSXNYPY-FFWMQHKVSA-N. The full InChI is InChI=1S/2C22H26ClN5.C21H24ClN5.C4H4O4/c2*1-3-15(2)28-12-9-17(10-13-28)22-20(19-8-11-24-14-25-19)21(26-27-22)16-4-6-18(23)7-5-16;1-2-11-27-12-8-16(9-13-27)21-19(18-7-10-23-14-24-18)20(25-26-21)15-3-5-17(22)6-4-15;5-3(6)1-2-4(7)8/h2*4-8,11,14-15,17H,3,9-10,12-13H2,1-2H3,(H,26,27);3-7,10,14,16H,2,8-9,11-13H2,1H3,(H,25,26);1-2H,(H,5,6)(H,7,8)/b;;;2-1+.
What are the key properties of bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);(E)-but-2-enedioic acid;4-[3-(4-chlorophenyl)-5-(1-propylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine?
bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);(E)-but-2-enedioic acid;4-[3-(4-chlorophenyl)-5-(1-propylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine has a molecular weight of 1289.86 g/mol, XLogP of 14.82, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);(E)-but-2-enedioic acid;4-[3-(4-chlorophenyl)-5-(1-propylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine is sourced from PubChem (CID 159224657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).