4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;4-[3-[(3,4-dichlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;3-[(1-ethyl-5-piperidin-4-ylpyrazol-3-yl)methyl]benzonitrile

C52H65Cl3N10 — CID 158687306

IUPAC4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;4-[3-[(3,4-dichlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;3-[(1-ethyl-5-piperidin-4-ylpyrazol-3-yl)methyl]benzonitrile
SMILESCCn1nc(Cc2ccc(Cl)c(Cl)c2)cc1C1CCNCC1.CCn1nc(Cc2ccc(Cl)cc2)cc1C1CCNCC1.CCn1nc(Cc2cccc(C#N)c2)cc1C1CCNCC1
InChIInChI=1S/C18H22N4.C17H21Cl2N3.C17H22ClN3/c1-2-22-18(16-6-8-20-9-7-16)12-17(21-22)11-14-4-3-5-15(10-14)13-19;1-2-22-17(13-5-7-20-8-6-13)11-14(21-22)9-12-3-4-15(18)16(19)10-12;1-2-21-17(14-7-9-19-10-8-14)12-16(20-21)11-13-3-5-15(18)6-4-13/h3-5,10,12,16,20H,2,6-9,11H2,1H3;3-4,10-11,13,20H,2,5-9H2,1H3;3-6,12,14,19H,2,7-11H2,1H3
InChIKeyIFXAXQPLISQNHJ-UHFFFAOYSA-N
MW936.52 g/mol
LogP10.71
Rot. Bonds12

About 4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;4-[3-[(3,4-dichlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;3-[(1-ethyl-5-piperidin-4-ylpyrazol-3-yl)methyl]benzonitrile

4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;4-[3-[(3,4-dichlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;3-[(1-ethyl-5-piperidin-4-ylpyrazol-3-yl)methyl]benzonitrile (PubChem CID 158687306) has the molecular formula C52H65Cl3N10 and a molecular weight of 936.52 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;4-[3-[(3,4-dichlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;3-[(1-ethyl-5-piperidin-4-ylpyrazol-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;4-[3-[(3,4-dichlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;3-[(1-ethyl-5-piperidin-4-ylpyrazol-3-yl)methyl]benzonitrile
PubChem CID158687306
Molecular FormulaC52H65Cl3N10
Molecular Weight936.52 g/mol
Exact Mass934.45
IUPAC Name4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;4-[3-[(3,4-dichlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;3-[(1-ethyl-5-piperidin-4-ylpyrazol-3-yl)methyl]benzonitrile
SMILESCCn1nc(Cc2ccc(Cl)c(Cl)c2)cc1C1CCNCC1.CCn1nc(Cc2ccc(Cl)cc2)cc1C1CCNCC1.CCn1nc(Cc2cccc(C#N)c2)cc1C1CCNCC1
InChIInChI=1S/C18H22N4.C17H21Cl2N3.C17H22ClN3/c1-2-22-18(16-6-8-20-9-7-16)12-17(21-22)11-14-4-3-5-15(10-14)13-19;1-2-22-17(13-5-7-20-8-6-13)11-14(21-22)9-12-3-4-15(18)16(19)10-12;1-2-21-17(14-7-9-19-10-8-14)12-16(20-21)11-13-3-5-15(18)6-4-13/h3-5,10,12,16,20H,2,6-9,11H2,1H3;3-4,10-11,13,20H,2,5-9H2,1H3;3-6,12,14,19H,2,7-11H2,1H3
InChIKeyIFXAXQPLISQNHJ-UHFFFAOYSA-N
XLogP10.71
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.52
LogP ≤ 510.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;4-[3-[(3,4-dichlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;3-[(1-ethyl-5-piperidin-4-ylpyrazol-3-yl)methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;4-[3-[(3,4-dichlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;3-[(1-ethyl-5-piperidin-4-ylpyrazol-3-yl)methyl]benzonitrile?
The IUPAC name of 4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;4-[3-[(3,4-dichlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;3-[(1-ethyl-5-piperidin-4-ylpyrazol-3-yl)methyl]benzonitrile (CID 158687306) is 4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;4-[3-[(3,4-dichlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;3-[(1-ethyl-5-piperidin-4-ylpyrazol-3-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;4-[3-[(3,4-dichlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;3-[(1-ethyl-5-piperidin-4-ylpyrazol-3-yl)methyl]benzonitrile?
The canonical SMILES for 4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;4-[3-[(3,4-dichlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;3-[(1-ethyl-5-piperidin-4-ylpyrazol-3-yl)methyl]benzonitrile is CCn1nc(Cc2ccc(Cl)c(Cl)c2)cc1C1CCNCC1.CCn1nc(Cc2ccc(Cl)cc2)cc1C1CCNCC1.CCn1nc(Cc2cccc(C#N)c2)cc1C1CCNCC1.
What is the InChIKey of 4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;4-[3-[(3,4-dichlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;3-[(1-ethyl-5-piperidin-4-ylpyrazol-3-yl)methyl]benzonitrile?
The InChIKey is IFXAXQPLISQNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4.C17H21Cl2N3.C17H22ClN3/c1-2-22-18(16-6-8-20-9-7-16)12-17(21-22)11-14-4-3-5-15(10-14)13-19;1-2-22-17(13-5-7-20-8-6-13)11-14(21-22)9-12-3-4-15(18)16(19)10-12;1-2-21-17(14-7-9-19-10-8-14)12-16(20-21)11-13-3-5-15(18)6-4-13/h3-5,10,12,16,20H,2,6-9,11H2,1H3;3-4,10-11,13,20H,2,5-9H2,1H3;3-6,12,14,19H,2,7-11H2,1H3.
What are the key properties of 4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;4-[3-[(3,4-dichlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;3-[(1-ethyl-5-piperidin-4-ylpyrazol-3-yl)methyl]benzonitrile?
4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;4-[3-[(3,4-dichlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;3-[(1-ethyl-5-piperidin-4-ylpyrazol-3-yl)methyl]benzonitrile has a molecular weight of 936.52 g/mol, XLogP of 10.71, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;4-[3-[(3,4-dichlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine;3-[(1-ethyl-5-piperidin-4-ylpyrazol-3-yl)methyl]benzonitrile is sourced from PubChem (CID 158687306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).