(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

C70H82Cl3N13O5 — CID 160938474

IUPAC(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
SMILESC.CC(C)(O)CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1.CN(C)CC1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1.CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H27ClN4O.C23H27ClN4.C19H20ClN5.C4H4O4.CH4/c1-23(2,29)15-28-13-9-18(10-14-28)22-20(16-7-11-25-12-8-16)21(26-27-22)17-3-5-19(24)6-4-17;1-28(2)15-16-3-5-18(6-4-16)22-21(17-11-13-25-14-12-17)23(27-26-22)19-7-9-20(24)10-8-19;1-25-10-7-14(8-11-25)19-17(16-6-9-21-12-22-16)18(23-24-19)13-2-4-15(20)5-3-13;5-3(6)1-2-4(7)8;/h3-8,11-12,18,29H,9-10,13-15H2,1-2H3,(H,26,27);7-14,16,18H,3-6,15H2,1-2H3,(H,26,27);2-6,9,12,14H,7-8,10-11H2,1H3,(H,23,24);1-2H,(H,5,6)(H,7,8);1H4/b;;;2-1+;
InChIKeyVEICTOXBFFRVDL-WAUWOPGMSA-N
MW1291.87 g/mol
LogP14.71
Rot. Bonds15

About (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

(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 (PubChem CID 160938474) has the molecular formula C70H82Cl3N13O5 and a molecular weight of 1291.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160938474
Molecular FormulaC70H82Cl3N13O5
Molecular Weight1291.87 g/mol
Exact Mass1289.56
IUPAC Name(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
SMILESC.CC(C)(O)CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1.CN(C)CC1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1.CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H27ClN4O.C23H27ClN4.C19H20ClN5.C4H4O4.CH4/c1-23(2,29)15-28-13-9-18(10-14-28)22-20(16-7-11-25-12-8-16)21(26-27-22)17-3-5-19(24)6-4-17;1-28(2)15-16-3-5-18(6-4-16)22-21(17-11-13-25-14-12-17)23(27-26-22)19-7-9-20(24)10-8-19;1-25-10-7-14(8-11-25)19-17(16-6-9-21-12-22-16)18(23-24-19)13-2-4-15(20)5-3-13;5-3(6)1-2-4(7)8;/h3-8,11-12,18,29H,9-10,13-15H2,1-2H3,(H,26,27);7-14,16,18H,3-6,15H2,1-2H3,(H,26,27);2-6,9,12,14H,7-8,10-11H2,1H3,(H,23,24);1-2H,(H,5,6)(H,7,8);1H4/b;;;2-1+;
InChIKeyVEICTOXBFFRVDL-WAUWOPGMSA-N
XLogP14.71
TPSA242.15 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001291.87
LogP ≤ 514.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 10024629
[2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate
CID 10322807
(4-chlorophenyl)-[4-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 91213482
(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-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 91065681
N-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]cycloheptyl]-2-methoxyacetamide
CID 22954116
4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1-methylpiperidin-2-one
CID 22953866
4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine
CID 22037702
[(2R)-1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexyl]pyrrolidin-2-yl]methanol
CID 10388404

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.CC(C)(O)CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1.CN(C)CC1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1.CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (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?
The InChIKey is VEICTOXBFFRVDL-WAUWOPGMSA-N. The full InChI is InChI=1S/C23H27ClN4O.C23H27ClN4.C19H20ClN5.C4H4O4.CH4/c1-23(2,29)15-28-13-9-18(10-14-28)22-20(16-7-11-25-12-8-16)21(26-27-22)17-3-5-19(24)6-4-17;1-28(2)15-16-3-5-18(6-4-16)22-21(17-11-13-25-14-12-17)23(27-26-22)19-7-9-20(24)10-8-19;1-25-10-7-14(8-11-25)19-17(16-6-9-21-12-22-16)18(23-24-19)13-2-4-15(20)5-3-13;5-3(6)1-2-4(7)8;/h3-8,11-12,18,29H,9-10,13-15H2,1-2H3,(H,26,27);7-14,16,18H,3-6,15H2,1-2H3,(H,26,27);2-6,9,12,14H,7-8,10-11H2,1H3,(H,23,24);1-2H,(H,5,6)(H,7,8);1H4/b;;;2-1+;.
What are the key properties of (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?
(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 has a molecular weight of 1291.87 g/mol, XLogP of 14.71, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160938474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).