butan-1-ol;butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

C48H60Cl2N10O6 — CID 158340442

IUPACbutan-1-ol;butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESCCCCO.CCCCOC(=O)CO.Clc1ccc(-c2n[nH]c(C3CCNCC3)c2-c2ccncn2)cc1.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C20H20ClN5O2.C18H18ClN5.C6H12O3.C4H10O/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27;19-14-3-1-12(2-4-14)17-16(15-7-10-21-11-22-15)18(24-23-17)13-5-8-20-9-6-13;1-2-3-4-9-6(8)5-7;1-2-3-4-5/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25);1-4,7,10-11,13,20H,5-6,8-9H2,(H,23,24);7H,2-5H2,1H3;5H,2-4H2,1H3
InChIKeyGRCDHAVCWBDDAB-UHFFFAOYSA-N
MW943.98 g/mol
LogP7.64
Rot. Bonds13

About butan-1-ol;butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

butan-1-ol;butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 158340442) has the molecular formula C48H60Cl2N10O6 and a molecular weight of 943.98 g/mol. Its IUPAC name is butan-1-ol;butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Namebutan-1-ol;butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID158340442
Molecular FormulaC48H60Cl2N10O6
Molecular Weight943.98 g/mol
Exact Mass942.41
IUPAC Namebutan-1-ol;butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESCCCCO.CCCCOC(=O)CO.Clc1ccc(-c2n[nH]c(C3CCNCC3)c2-c2ccncn2)cc1.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C20H20ClN5O2.C18H18ClN5.C6H12O3.C4H10O/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27;19-14-3-1-12(2-4-14)17-16(15-7-10-21-11-22-15)18(24-23-17)13-5-8-20-9-6-13;1-2-3-4-9-6(8)5-7;1-2-3-4-5/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25);1-4,7,10-11,13,20H,5-6,8-9H2,(H,23,24);7H,2-5H2,1H3;5H,2-4H2,1H3
InChIKeyGRCDHAVCWBDDAB-UHFFFAOYSA-N
XLogP7.64
TPSA228.25 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500943.98
LogP ≤ 57.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze butan-1-ol;butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone with MolForge

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Launch Full Analysis

Related Compounds

Sd-0006
CID 9865587
1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10006115
1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10345933
1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 22973142
[2-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate
CID 58900096
(2-chloro-2-oxoethyl) acetate;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 161395150
1-[4-[3-(4-chlorophenyl)-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 9981424
[2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] 2-(dimethylamino)acetate
CID 9982740
[2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate
CID 9983317
1-[4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10025518
tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 10325677
1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 10344014

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of butan-1-ol;butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (CID 158340442) is butan-1-ol;butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for butan-1-ol;butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for butan-1-ol;butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is CCCCO.CCCCOC(=O)CO.Clc1ccc(-c2n[nH]c(C3CCNCC3)c2-c2ccncn2)cc1.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.
What is the InChIKey of butan-1-ol;butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is GRCDHAVCWBDDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2.C18H18ClN5.C6H12O3.C4H10O/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27;19-14-3-1-12(2-4-14)17-16(15-7-10-21-11-22-15)18(24-23-17)13-5-8-20-9-6-13;1-2-3-4-9-6(8)5-7;1-2-3-4-5/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25);1-4,7,10-11,13,20H,5-6,8-9H2,(H,23,24);7H,2-5H2,1H3;5H,2-4H2,1H3.
What are the key properties of butan-1-ol;butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
butan-1-ol;butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 943.98 g/mol, XLogP of 7.64, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;butyl 2-hydroxyacetate;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 158340442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).