1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-pyrrolidin-1-ylpiperidine-4-carboxamide

C27H27Cl2N7O — CID 11226423

IUPAC1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-pyrrolidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCC2)CCN(c2ncnc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)CC1
InChIInChI=1S/C27H27Cl2N7O/c28-19-9-7-18(8-10-19)22-23(20-5-1-2-6-21(20)29)33-36-24(22)31-17-32-26(36)34-15-11-27(12-16-34,25(30)37)35-13-3-4-14-35/h1-2,5-10,17H,3-4,11-16H2,(H2,30,37)
InChIKeyNUOUEICGSSTJHZ-UHFFFAOYSA-N
MW536.47 g/mol
LogP4.69
Rot. Bonds5

About 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-pyrrolidin-1-ylpiperidine-4-carboxamide

1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-pyrrolidin-1-ylpiperidine-4-carboxamide (PubChem CID 11226423) has the molecular formula C27H27Cl2N7O and a molecular weight of 536.47 g/mol. Its IUPAC name is 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-pyrrolidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-pyrrolidin-1-ylpiperidine-4-carboxamide
PubChem CID11226423
Molecular FormulaC27H27Cl2N7O
Molecular Weight536.47 g/mol
Exact Mass535.17
IUPAC Name1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-pyrrolidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCC2)CCN(c2ncnc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)CC1
InChIInChI=1S/C27H27Cl2N7O/c28-19-9-7-18(8-10-19)22-23(20-5-1-2-6-21(20)29)33-36-24(22)31-17-32-26(36)34-15-11-27(12-16-34,25(30)37)35-13-3-4-14-35/h1-2,5-10,17H,3-4,11-16H2,(H2,30,37)
InChIKeyNUOUEICGSSTJHZ-UHFFFAOYSA-N
XLogP4.69
TPSA92.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-pyrrolidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-pyrrolidin-1-ylpiperidine-4-carboxamide (CID 11226423) is 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-pyrrolidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-pyrrolidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-pyrrolidin-1-ylpiperidine-4-carboxamide is NC(=O)C1(N2CCCC2)CCN(c2ncnc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)CC1.
What is the InChIKey of 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-pyrrolidin-1-ylpiperidine-4-carboxamide?
The InChIKey is NUOUEICGSSTJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N7O/c28-19-9-7-18(8-10-19)22-23(20-5-1-2-6-21(20)29)33-36-24(22)31-17-32-26(36)34-15-11-27(12-16-34,25(30)37)35-13-3-4-14-35/h1-2,5-10,17H,3-4,11-16H2,(H2,30,37).
What are the key properties of 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-pyrrolidin-1-ylpiperidine-4-carboxamide?
1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-pyrrolidin-1-ylpiperidine-4-carboxamide has a molecular weight of 536.47 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-pyrrolidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 11226423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).