3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide

C28H32N4O3 — CID 6623464

IUPAC3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide
SMILESCCn1c(C)c(CCC(=O)NCCCc2ccccc2)c(=O)n2nc(-c3ccccc3OC)cc12
InChIInChI=1S/C28H32N4O3/c1-4-31-20(2)22(16-17-26(33)29-18-10-13-21-11-6-5-7-12-21)28(34)32-27(31)19-24(30-32)23-14-8-9-15-25(23)35-3/h5-9,11-12,14-15,19H,4,10,13,16-18H2,1-3H3,(H,29,33)
InChIKeyMSTOAMJNQYUBAI-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.18
Rot. Bonds10

About 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide

3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide (PubChem CID 6623464) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide.

Molecular Properties

Compound Name3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide
PubChem CID6623464
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide
SMILESCCn1c(C)c(CCC(=O)NCCCc2ccccc2)c(=O)n2nc(-c3ccccc3OC)cc12
InChIInChI=1S/C28H32N4O3/c1-4-31-20(2)22(16-17-26(33)29-18-10-13-21-11-6-5-7-12-21)28(34)32-27(31)19-24(30-32)23-14-8-9-15-25(23)35-3/h5-9,11-12,14-15,19H,4,10,13,16-18H2,1-3H3,(H,29,33)
InChIKeyMSTOAMJNQYUBAI-UHFFFAOYSA-N
XLogP4.18
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide?
The IUPAC name of 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide (CID 6623464) is 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide.
What is the SMILES notation for 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide?
The canonical SMILES for 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide is CCn1c(C)c(CCC(=O)NCCCc2ccccc2)c(=O)n2nc(-c3ccccc3OC)cc12.
What is the InChIKey of 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide?
The InChIKey is MSTOAMJNQYUBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-4-31-20(2)22(16-17-26(33)29-18-10-13-21-11-6-5-7-12-21)28(34)32-27(31)19-24(30-32)23-14-8-9-15-25(23)35-3/h5-9,11-12,14-15,19H,4,10,13,16-18H2,1-3H3,(H,29,33).
What are the key properties of 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide?
3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide has a molecular weight of 472.59 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide is sourced from PubChem (CID 6623464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).