4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde

C26H27N5O2 — CID 45498722

IUPAC4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde
SMILESCOc1ccc(-c2nn3ccnc(N4CCN(c5cccc(C)c5C)CC4)c3c2C=O)cc1
InChIInChI=1S/C26H27N5O2/c1-18-5-4-6-23(19(18)2)29-13-15-30(16-14-29)26-25-22(17-32)24(28-31(25)12-11-27-26)20-7-9-21(33-3)10-8-20/h4-12,17H,13-16H2,1-3H3
InChIKeyXXVDWXQQADYBKA-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.16
Rot. Bonds5

About 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde

4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde (PubChem CID 45498722) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde.

Molecular Properties

Compound Name4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde
PubChem CID45498722
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde
SMILESCOc1ccc(-c2nn3ccnc(N4CCN(c5cccc(C)c5C)CC4)c3c2C=O)cc1
InChIInChI=1S/C26H27N5O2/c1-18-5-4-6-23(19(18)2)29-13-15-30(16-14-29)26-25-22(17-32)24(28-31(25)12-11-27-26)20-7-9-21(33-3)10-8-20/h4-12,17H,13-16H2,1-3H3
InChIKeyXXVDWXQQADYBKA-UHFFFAOYSA-N
XLogP4.16
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde?
The IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde (CID 45498722) is 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde.
What is the SMILES notation for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde?
The canonical SMILES for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde is COc1ccc(-c2nn3ccnc(N4CCN(c5cccc(C)c5C)CC4)c3c2C=O)cc1.
What is the InChIKey of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde?
The InChIKey is XXVDWXQQADYBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-18-5-4-6-23(19(18)2)29-13-15-30(16-14-29)26-25-22(17-32)24(28-31(25)12-11-27-26)20-7-9-21(33-3)10-8-20/h4-12,17H,13-16H2,1-3H3.
What are the key properties of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde?
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde has a molecular weight of 441.54 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde is sourced from PubChem (CID 45498722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).