3-(4-chlorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine

C25H26ClN5O — CID 4144306

IUPAC3-(4-chlorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine
SMILESCOc1ccccc1N1CCN(c2cc(C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)CC1
InChIInChI=1S/C25H26ClN5O/c1-17-16-23(30-14-12-29(13-15-30)21-6-4-5-7-22(21)32-3)31-25(27-17)24(18(2)28-31)19-8-10-20(26)11-9-19/h4-11,16H,12-15H2,1-3H3
InChIKeyPJSADTUSJQXDBZ-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.00
Rot. Bonds4

About 3-(4-chlorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine

3-(4-chlorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine (PubChem CID 4144306) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine
PubChem CID4144306
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC Name3-(4-chlorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine
SMILESCOc1ccccc1N1CCN(c2cc(C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)CC1
InChIInChI=1S/C25H26ClN5O/c1-17-16-23(30-14-12-29(13-15-30)21-6-4-5-7-22(21)32-3)31-25(27-17)24(18(2)28-31)19-8-10-20(26)11-9-19/h4-11,16H,12-15H2,1-3H3
InChIKeyPJSADTUSJQXDBZ-UHFFFAOYSA-N
XLogP5.00
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(4-chlorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine (CID 4144306) is 3-(4-chlorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(4-chlorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(4-chlorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine is COc1ccccc1N1CCN(c2cc(C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine?
The InChIKey is PJSADTUSJQXDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-17-16-23(30-14-12-29(13-15-30)21-6-4-5-7-22(21)32-3)31-25(27-17)24(18(2)28-31)19-8-10-20(26)11-9-19/h4-11,16H,12-15H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine?
3-(4-chlorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine has a molecular weight of 447.97 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4144306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).