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

C25H26ClN5O — CID 4179583

IUPAC7-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
SMILESCOc1ccccc1-c1c(C)nn2c(N3CCN(c4cccc(Cl)c4)CC3)cc(C)nc12
InChIInChI=1S/C25H26ClN5O/c1-17-15-23(30-13-11-29(12-14-30)20-8-6-7-19(26)16-20)31-25(27-17)24(18(2)28-31)21-9-4-5-10-22(21)32-3/h4-10,15-16H,11-14H2,1-3H3
InChIKeyIAVATYVFOMSJHA-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.00
Rot. Bonds4

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

7-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine (PubChem CID 4179583) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is 7-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
PubChem CID4179583
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC Name7-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
SMILESCOc1ccccc1-c1c(C)nn2c(N3CCN(c4cccc(Cl)c4)CC3)cc(C)nc12
InChIInChI=1S/C25H26ClN5O/c1-17-15-23(30-13-11-29(12-14-30)20-8-6-7-19(26)16-20)31-25(27-17)24(18(2)28-31)21-9-4-5-10-22(21)32-3/h4-10,15-16H,11-14H2,1-3H3
InChIKeyIAVATYVFOMSJHA-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-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine (CID 4179583) is 7-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine is COc1ccccc1-c1c(C)nn2c(N3CCN(c4cccc(Cl)c4)CC3)cc(C)nc12.
What is the InChIKey of 7-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine?
The InChIKey is IAVATYVFOMSJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-17-15-23(30-13-11-29(12-14-30)20-8-6-7-19(26)16-20)31-25(27-17)24(18(2)28-31)21-9-4-5-10-22(21)32-3/h4-10,15-16H,11-14H2,1-3H3.
What are the key properties of 7-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine?
7-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-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 7-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4179583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).