ethyl 4-[4-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;hydrochloride

C34H38ClN3O3 — CID 162313785

IUPACethyl 4-[4-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;hydrochloride
SMILESCCOC(=O)CCCn1cc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O)cn1.Cl
InChIInChI=1S/C34H37N3O3.ClH/c1-2-40-33(39)19-12-21-37-25-27(24-35-37)23-28-26-36(22-20-32(28)38)34(29-13-6-3-7-14-29,30-15-8-4-9-16-30)31-17-10-5-11-18-31;/h3-11,13-18,23-25,32,38H,2,12,19-22,26H2,1H3;1H/b28-23+;
InChIKeyMAGLFHWTNRLUNB-XVBNZNTOSA-N
MW572.15 g/mol
LogP6.09
Rot. Bonds10

About ethyl 4-[4-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;hydrochloride

ethyl 4-[4-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;hydrochloride (PubChem CID 162313785) has the molecular formula C34H38ClN3O3 and a molecular weight of 572.15 g/mol. Its IUPAC name is ethyl 4-[4-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[4-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;hydrochloride
PubChem CID162313785
Molecular FormulaC34H38ClN3O3
Molecular Weight572.15 g/mol
Exact Mass571.26
IUPAC Nameethyl 4-[4-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;hydrochloride
SMILESCCOC(=O)CCCn1cc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O)cn1.Cl
InChIInChI=1S/C34H37N3O3.ClH/c1-2-40-33(39)19-12-21-37-25-27(24-35-37)23-28-26-36(22-20-32(28)38)34(29-13-6-3-7-14-29,30-15-8-4-9-16-30)31-17-10-5-11-18-31;/h3-11,13-18,23-25,32,38H,2,12,19-22,26H2,1H3;1H/b28-23+;
InChIKeyMAGLFHWTNRLUNB-XVBNZNTOSA-N
XLogP6.09
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.15
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;hydrochloride?
The IUPAC name of ethyl 4-[4-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;hydrochloride (CID 162313785) is ethyl 4-[4-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;hydrochloride.
What is the SMILES notation for ethyl 4-[4-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;hydrochloride?
The canonical SMILES for ethyl 4-[4-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;hydrochloride is CCOC(=O)CCCn1cc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O)cn1.Cl.
What is the InChIKey of ethyl 4-[4-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;hydrochloride?
The InChIKey is MAGLFHWTNRLUNB-XVBNZNTOSA-N. The full InChI is InChI=1S/C34H37N3O3.ClH/c1-2-40-33(39)19-12-21-37-25-27(24-35-37)23-28-26-36(22-20-32(28)38)34(29-13-6-3-7-14-29,30-15-8-4-9-16-30)31-17-10-5-11-18-31;/h3-11,13-18,23-25,32,38H,2,12,19-22,26H2,1H3;1H/b28-23+;.
What are the key properties of ethyl 4-[4-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;hydrochloride?
ethyl 4-[4-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;hydrochloride has a molecular weight of 572.15 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;hydrochloride is sourced from PubChem (CID 162313785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).