2-(3,5-dimethoxyphenyl)-7-[4-(2-ethoxyethyl)piperazin-1-yl]-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidine

C25H35N5O3 — CID 3229980

IUPAC2-(3,5-dimethoxyphenyl)-7-[4-(2-ethoxyethyl)piperazin-1-yl]-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidine
SMILESCCOCCN1CCN(c2c(CC)c(C)nc3cc(-c4cc(OC)cc(OC)c4)nn23)CC1
InChIInChI=1S/C25H35N5O3/c1-6-22-18(3)26-24-17-23(19-14-20(31-4)16-21(15-19)32-5)27-30(24)25(22)29-10-8-28(9-11-29)12-13-33-7-2/h14-17H,6-13H2,1-5H3
InChIKeySTAITCCRXGTZFI-UHFFFAOYSA-N
MW453.59 g/mol
LogP3.44
Rot. Bonds9

About 2-(3,5-dimethoxyphenyl)-7-[4-(2-ethoxyethyl)piperazin-1-yl]-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidine

2-(3,5-dimethoxyphenyl)-7-[4-(2-ethoxyethyl)piperazin-1-yl]-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidine (PubChem CID 3229980) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-7-[4-(2-ethoxyethyl)piperazin-1-yl]-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-7-[4-(2-ethoxyethyl)piperazin-1-yl]-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidine
PubChem CID3229980
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name2-(3,5-dimethoxyphenyl)-7-[4-(2-ethoxyethyl)piperazin-1-yl]-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidine
SMILESCCOCCN1CCN(c2c(CC)c(C)nc3cc(-c4cc(OC)cc(OC)c4)nn23)CC1
InChIInChI=1S/C25H35N5O3/c1-6-22-18(3)26-24-17-23(19-14-20(31-4)16-21(15-19)32-5)27-30(24)25(22)29-10-8-28(9-11-29)12-13-33-7-2/h14-17H,6-13H2,1-5H3
InChIKeySTAITCCRXGTZFI-UHFFFAOYSA-N
XLogP3.44
TPSA64.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-7-[4-(2-ethoxyethyl)piperazin-1-yl]-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-7-[4-(2-ethoxyethyl)piperazin-1-yl]-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidine (CID 3229980) is 2-(3,5-dimethoxyphenyl)-7-[4-(2-ethoxyethyl)piperazin-1-yl]-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-7-[4-(2-ethoxyethyl)piperazin-1-yl]-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-7-[4-(2-ethoxyethyl)piperazin-1-yl]-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidine is CCOCCN1CCN(c2c(CC)c(C)nc3cc(-c4cc(OC)cc(OC)c4)nn23)CC1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-7-[4-(2-ethoxyethyl)piperazin-1-yl]-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidine?
The InChIKey is STAITCCRXGTZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-6-22-18(3)26-24-17-23(19-14-20(31-4)16-21(15-19)32-5)27-30(24)25(22)29-10-8-28(9-11-29)12-13-33-7-2/h14-17H,6-13H2,1-5H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-7-[4-(2-ethoxyethyl)piperazin-1-yl]-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidine?
2-(3,5-dimethoxyphenyl)-7-[4-(2-ethoxyethyl)piperazin-1-yl]-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidine has a molecular weight of 453.59 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-7-[4-(2-ethoxyethyl)piperazin-1-yl]-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3229980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).