1-[4-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone

C25H23Cl2N5O — CID 10028110

IUPAC1-[4-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C)nc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)CC1
InChIInChI=1S/C25H23Cl2N5O/c1-16-15-22(31-13-11-30(12-14-31)17(2)33)32-25(28-16)23(18-7-9-19(26)10-8-18)24(29-32)20-5-3-4-6-21(20)27/h3-10,15H,11-14H2,1-2H3
InChIKeyNHDQZKLMNWHXFU-UHFFFAOYSA-N
MW480.40 g/mol
LogP5.35
Rot. Bonds3

About 1-[4-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone

1-[4-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone (PubChem CID 10028110) has the molecular formula C25H23Cl2N5O and a molecular weight of 480.40 g/mol. Its IUPAC name is 1-[4-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone
PubChem CID10028110
Molecular FormulaC25H23Cl2N5O
Molecular Weight480.40 g/mol
Exact Mass479.13
IUPAC Name1-[4-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C)nc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)CC1
InChIInChI=1S/C25H23Cl2N5O/c1-16-15-22(31-13-11-30(12-14-31)17(2)33)32-25(28-16)23(18-7-9-19(26)10-8-18)24(29-32)20-5-3-4-6-21(20)27/h3-10,15H,11-14H2,1-2H3
InChIKeyNHDQZKLMNWHXFU-UHFFFAOYSA-N
XLogP5.35
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.40
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone (CID 10028110) is 1-[4-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(C)nc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)CC1.
What is the InChIKey of 1-[4-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone?
The InChIKey is NHDQZKLMNWHXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O/c1-16-15-22(31-13-11-30(12-14-31)17(2)33)32-25(28-16)23(18-7-9-19(26)10-8-18)24(29-32)20-5-3-4-6-21(20)27/h3-10,15H,11-14H2,1-2H3.
What are the key properties of 1-[4-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone?
1-[4-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone has a molecular weight of 480.40 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 10028110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).