5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[1-(4-hydroxyphenyl)piperidin-4-yl]-4-methylpyrazole-3-carboxamide

C28H25Cl3N4O2 — CID 71491641

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[1-(4-hydroxyphenyl)piperidin-4-yl]-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2CCN(c3ccc(O)cc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C28H25Cl3N4O2/c1-17-26(28(37)32-21-12-14-34(15-13-21)22-7-9-23(36)10-8-22)33-35(25-11-6-20(30)16-24(25)31)27(17)18-2-4-19(29)5-3-18/h2-11,16,21,36H,12-15H2,1H3,(H,32,37)
InChIKeyMXSHGGMYSINDHG-UHFFFAOYSA-N
MW555.89 g/mol
LogP6.91
Rot. Bonds5

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[1-(4-hydroxyphenyl)piperidin-4-yl]-4-methylpyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[1-(4-hydroxyphenyl)piperidin-4-yl]-4-methylpyrazole-3-carboxamide (PubChem CID 71491641) has the molecular formula C28H25Cl3N4O2 and a molecular weight of 555.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[1-(4-hydroxyphenyl)piperidin-4-yl]-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[1-(4-hydroxyphenyl)piperidin-4-yl]-4-methylpyrazole-3-carboxamide
PubChem CID71491641
Molecular FormulaC28H25Cl3N4O2
Molecular Weight555.89 g/mol
Exact Mass554.10
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[1-(4-hydroxyphenyl)piperidin-4-yl]-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2CCN(c3ccc(O)cc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C28H25Cl3N4O2/c1-17-26(28(37)32-21-12-14-34(15-13-21)22-7-9-23(36)10-8-22)33-35(25-11-6-20(30)16-24(25)31)27(17)18-2-4-19(29)5-3-18/h2-11,16,21,36H,12-15H2,1H3,(H,32,37)
InChIKeyMXSHGGMYSINDHG-UHFFFAOYSA-N
XLogP6.91
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.89
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[1-(4-hydroxyphenyl)piperidin-4-yl]-4-methylpyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[1-(4-hydroxyphenyl)piperidin-4-yl]-4-methylpyrazole-3-carboxamide (CID 71491641) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[1-(4-hydroxyphenyl)piperidin-4-yl]-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[1-(4-hydroxyphenyl)piperidin-4-yl]-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[1-(4-hydroxyphenyl)piperidin-4-yl]-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NC2CCN(c3ccc(O)cc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[1-(4-hydroxyphenyl)piperidin-4-yl]-4-methylpyrazole-3-carboxamide?
The InChIKey is MXSHGGMYSINDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl3N4O2/c1-17-26(28(37)32-21-12-14-34(15-13-21)22-7-9-23(36)10-8-22)33-35(25-11-6-20(30)16-24(25)31)27(17)18-2-4-19(29)5-3-18/h2-11,16,21,36H,12-15H2,1H3,(H,32,37).
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[1-(4-hydroxyphenyl)piperidin-4-yl]-4-methylpyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[1-(4-hydroxyphenyl)piperidin-4-yl]-4-methylpyrazole-3-carboxamide has a molecular weight of 555.89 g/mol, XLogP of 6.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[1-(4-hydroxyphenyl)piperidin-4-yl]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71491641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).