2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide

C27H24Cl2N6O2 — CID 46226231

IUPAC2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide
SMILESNC(=O)Cc1c(C(=O)N2CCC(c3ncccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H24Cl2N6O2/c28-19-8-6-17(7-9-19)25-20(16-23(30)36)24(33-35(25)22-5-2-1-4-21(22)29)27(37)34-14-10-18(11-15-34)26-31-12-3-13-32-26/h1-9,12-13,18H,10-11,14-16H2,(H2,30,36)
InChIKeyCVMOKNKUFCMJOC-UHFFFAOYSA-N
MW535.44 g/mol
LogP4.68
Rot. Bonds6

About 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide (PubChem CID 46226231) has the molecular formula C27H24Cl2N6O2 and a molecular weight of 535.44 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide
PubChem CID46226231
Molecular FormulaC27H24Cl2N6O2
Molecular Weight535.44 g/mol
Exact Mass534.13
IUPAC Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide
SMILESNC(=O)Cc1c(C(=O)N2CCC(c3ncccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H24Cl2N6O2/c28-19-8-6-17(7-9-19)25-20(16-23(30)36)24(33-35(25)22-5-2-1-4-21(22)29)27(37)34-14-10-18(11-15-34)26-31-12-3-13-32-26/h1-9,12-13,18H,10-11,14-16H2,(H2,30,36)
InChIKeyCVMOKNKUFCMJOC-UHFFFAOYSA-N
XLogP4.68
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide (CID 46226231) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide is NC(=O)Cc1c(C(=O)N2CCC(c3ncccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide?
The InChIKey is CVMOKNKUFCMJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N6O2/c28-19-8-6-17(7-9-19)25-20(16-23(30)36)24(33-35(25)22-5-2-1-4-21(22)29)27(37)34-14-10-18(11-15-34)26-31-12-3-13-32-26/h1-9,12-13,18H,10-11,14-16H2,(H2,30,36).
What are the key properties of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide?
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide has a molecular weight of 535.44 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 46226231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).