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

C25H26ClN5O — CID 46299337

IUPAC7-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2nn3c(N4CCN(c5ccc(Cl)cc5)CC4)cc(C)nc3c2C)cc1
InChIInChI=1S/C25H26ClN5O/c1-17-16-23(30-14-12-29(13-15-30)21-8-6-20(26)7-9-21)31-25(27-17)18(2)24(28-31)19-4-10-22(32-3)11-5-19/h4-11,16H,12-15H2,1-3H3
InChIKeyKGTQGLRTWWBTCB-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.00
Rot. Bonds4

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

7-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidine (PubChem CID 46299337) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is 7-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidine
PubChem CID46299337
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC Name7-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2nn3c(N4CCN(c5ccc(Cl)cc5)CC4)cc(C)nc3c2C)cc1
InChIInChI=1S/C25H26ClN5O/c1-17-16-23(30-14-12-29(13-15-30)21-8-6-20(26)7-9-21)31-25(27-17)18(2)24(28-31)19-4-10-22(32-3)11-5-19/h4-11,16H,12-15H2,1-3H3
InChIKeyKGTQGLRTWWBTCB-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 7-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidine (CID 46299337) is 7-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidine is COc1ccc(-c2nn3c(N4CCN(c5ccc(Cl)cc5)CC4)cc(C)nc3c2C)cc1.
What is the InChIKey of 7-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidine?
The InChIKey is KGTQGLRTWWBTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-17-16-23(30-14-12-29(13-15-30)21-8-6-20(26)7-9-21)31-25(27-17)18(2)24(28-31)19-4-10-22(32-3)11-5-19/h4-11,16H,12-15H2,1-3H3.
What are the key properties of 7-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidine?
7-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)-3,5-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 7-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46299337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).