1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-ethoxypiperidine-4-carboxamide

C26H24Cl3N5O2 — CID 169148084

IUPAC1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-ethoxypiperidine-4-carboxamide
SMILESCCOC1(C(N)=O)CCN(c2cc(Cl)nc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)CC1
InChIInChI=1S/C26H24Cl3N5O2/c1-2-36-26(25(30)35)11-13-33(14-12-26)21-15-20(29)31-24-22(16-7-9-17(27)10-8-16)23(32-34(21)24)18-5-3-4-6-19(18)28/h3-10,15H,2,11-14H2,1H3,(H2,30,35)
InChIKeyHEBGHSXXSMFGQL-UHFFFAOYSA-N
MW544.87 g/mol
LogP5.88
Rot. Bonds6

About 1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-ethoxypiperidine-4-carboxamide

1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-ethoxypiperidine-4-carboxamide (PubChem CID 169148084) has the molecular formula C26H24Cl3N5O2 and a molecular weight of 544.87 g/mol. Its IUPAC name is 1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-ethoxypiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-ethoxypiperidine-4-carboxamide
PubChem CID169148084
Molecular FormulaC26H24Cl3N5O2
Molecular Weight544.87 g/mol
Exact Mass543.10
IUPAC Name1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-ethoxypiperidine-4-carboxamide
SMILESCCOC1(C(N)=O)CCN(c2cc(Cl)nc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)CC1
InChIInChI=1S/C26H24Cl3N5O2/c1-2-36-26(25(30)35)11-13-33(14-12-26)21-15-20(29)31-24-22(16-7-9-17(27)10-8-16)23(32-34(21)24)18-5-3-4-6-19(18)28/h3-10,15H,2,11-14H2,1H3,(H2,30,35)
InChIKeyHEBGHSXXSMFGQL-UHFFFAOYSA-N
XLogP5.88
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.87
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-ethoxypiperidine-4-carboxamide?
The IUPAC name of 1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-ethoxypiperidine-4-carboxamide (CID 169148084) is 1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-ethoxypiperidine-4-carboxamide.
What is the SMILES notation for 1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-ethoxypiperidine-4-carboxamide?
The canonical SMILES for 1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-ethoxypiperidine-4-carboxamide is CCOC1(C(N)=O)CCN(c2cc(Cl)nc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)CC1.
What is the InChIKey of 1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-ethoxypiperidine-4-carboxamide?
The InChIKey is HEBGHSXXSMFGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl3N5O2/c1-2-36-26(25(30)35)11-13-33(14-12-26)21-15-20(29)31-24-22(16-7-9-17(27)10-8-16)23(32-34(21)24)18-5-3-4-6-19(18)28/h3-10,15H,2,11-14H2,1H3,(H2,30,35).
What are the key properties of 1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-ethoxypiperidine-4-carboxamide?
1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-ethoxypiperidine-4-carboxamide has a molecular weight of 544.87 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-ethoxypiperidine-4-carboxamide is sourced from PubChem (CID 169148084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).