(6R)-6-N-benzyl-2-N-(3-ethoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide

C22H29N5O4 — CID 92743809

IUPAC(6R)-6-N-benzyl-2-N-(3-ethoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
SMILESCCOCCCNC(=O)c1cc2n(n1)C[C@](C)(C(=O)NCc1ccccc1)N(C)C2=O
InChIInChI=1S/C22H29N5O4/c1-4-31-12-8-11-23-19(28)17-13-18-20(29)26(3)22(2,15-27(18)25-17)21(30)24-14-16-9-6-5-7-10-16/h5-7,9-10,13H,4,8,11-12,14-15H2,1-3H3,(H,23,28)(H,24,30)/t22-/m1/s1
InChIKeyYJXDFAGFMBBVEA-JOCHJYFZSA-N
MW427.51 g/mol
LogP1.20
Rot. Bonds9

About (6R)-6-N-benzyl-2-N-(3-ethoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide

(6R)-6-N-benzyl-2-N-(3-ethoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide (PubChem CID 92743809) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is (6R)-6-N-benzyl-2-N-(3-ethoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide.

Molecular Properties

Compound Name(6R)-6-N-benzyl-2-N-(3-ethoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
PubChem CID92743809
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name(6R)-6-N-benzyl-2-N-(3-ethoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
SMILESCCOCCCNC(=O)c1cc2n(n1)C[C@](C)(C(=O)NCc1ccccc1)N(C)C2=O
InChIInChI=1S/C22H29N5O4/c1-4-31-12-8-11-23-19(28)17-13-18-20(29)26(3)22(2,15-27(18)25-17)21(30)24-14-16-9-6-5-7-10-16/h5-7,9-10,13H,4,8,11-12,14-15H2,1-3H3,(H,23,28)(H,24,30)/t22-/m1/s1
InChIKeyYJXDFAGFMBBVEA-JOCHJYFZSA-N
XLogP1.20
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6R)-6-N-benzyl-2-N-[(4-butoxyphenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92743878
(6S)-6-N-benzyl-2-N-[2-(4-ethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92743848
6-N-benzyl-2-N-[2-(4-ethylpiperazin-1-yl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 46278912
(6R)-6-N-benzyl-5,6-dimethyl-4-oxo-2-N-(2-pyrrolidin-1-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92743830
6-N-benzyl-2-N-[(4-chlorophenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 50758684
(6R)-6-N-benzyl-5,6-dimethyl-2-N-[2-(2-methylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92743896
(6S)-6-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92743768
6-N-benzyl-2-N-[2-(2-methoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 46278935
(6R)-6-N-benzyl-2-N-[2-(1H-imidazol-5-yl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92744559
(6S)-2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92743779
6-N-benzyl-2-N-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 46278898
(6S)-6-N-benzyl-5,6-dimethyl-4-oxo-2-N-(pyridin-2-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92743751

Frequently Asked Questions

What is the IUPAC name of (6R)-6-N-benzyl-2-N-(3-ethoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The IUPAC name of (6R)-6-N-benzyl-2-N-(3-ethoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide (CID 92743809) is (6R)-6-N-benzyl-2-N-(3-ethoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide.
What is the SMILES notation for (6R)-6-N-benzyl-2-N-(3-ethoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The canonical SMILES for (6R)-6-N-benzyl-2-N-(3-ethoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide is CCOCCCNC(=O)c1cc2n(n1)C[C@](C)(C(=O)NCc1ccccc1)N(C)C2=O.
What is the InChIKey of (6R)-6-N-benzyl-2-N-(3-ethoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The InChIKey is YJXDFAGFMBBVEA-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-4-31-12-8-11-23-19(28)17-13-18-20(29)26(3)22(2,15-27(18)25-17)21(30)24-14-16-9-6-5-7-10-16/h5-7,9-10,13H,4,8,11-12,14-15H2,1-3H3,(H,23,28)(H,24,30)/t22-/m1/s1.
What are the key properties of (6R)-6-N-benzyl-2-N-(3-ethoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
(6R)-6-N-benzyl-2-N-(3-ethoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide has a molecular weight of 427.51 g/mol, XLogP of 1.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-N-benzyl-2-N-(3-ethoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide is sourced from PubChem (CID 92743809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).