1-[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide

C27H37N5O4 — CID 3235899

IUPAC1-[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
SMILESCCOCCCNC(=O)C1CCN(c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)CC1
InChIInChI=1S/C27H37N5O4/c1-6-36-15-7-12-28-27(33)20-10-13-31(14-11-20)24-16-18(2)29-26-25(19(3)30-32(24)26)21-8-9-22(34-4)23(17-21)35-5/h8-9,16-17,20H,6-7,10-15H2,1-5H3,(H,28,33)
InChIKeyJCDIFMITQWNIJA-UHFFFAOYSA-N
MW495.62 g/mol
LogP3.79
Rot. Bonds10

About 1-[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide

1-[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide (PubChem CID 3235899) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
PubChem CID3235899
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Name1-[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
SMILESCCOCCCNC(=O)C1CCN(c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)CC1
InChIInChI=1S/C27H37N5O4/c1-6-36-15-7-12-28-27(33)20-10-13-31(14-11-20)24-16-18(2)29-26-25(19(3)30-32(24)26)21-8-9-22(34-4)23(17-21)35-5/h8-9,16-17,20H,6-7,10-15H2,1-5H3,(H,28,33)
InChIKeyJCDIFMITQWNIJA-UHFFFAOYSA-N
XLogP3.79
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.79
H-Bond Donors ≤ 51
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 1-[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide (CID 3235899) is 1-[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide is CCOCCCNC(=O)C1CCN(c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)CC1.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The InChIKey is JCDIFMITQWNIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-6-36-15-7-12-28-27(33)20-10-13-31(14-11-20)24-16-18(2)29-26-25(19(3)30-32(24)26)21-8-9-22(34-4)23(17-21)35-5/h8-9,16-17,20H,6-7,10-15H2,1-5H3,(H,28,33).
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
1-[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide has a molecular weight of 495.62 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 3235899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).