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

C28H33N5O4 — CID 92743878

IUPAC(6R)-6-N-benzyl-2-N-[(4-butoxyphenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
SMILESCCCCOc1ccc(CNC(=O)c2cc3n(n2)C[C@](C)(C(=O)NCc2ccccc2)N(C)C3=O)cc1
InChIInChI=1S/C28H33N5O4/c1-4-5-15-37-22-13-11-21(12-14-22)17-29-25(34)23-16-24-26(35)32(3)28(2,19-33(24)31-23)27(36)30-18-20-9-7-6-8-10-20/h6-14,16H,4-5,15,17-19H2,1-3H3,(H,29,34)(H,30,36)/t28-/m1/s1
InChIKeyNVEBQUNZXXIDSI-MUUNZHRXSA-N
MW503.60 g/mol
LogP3.15
Rot. Bonds10

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

(6R)-6-N-benzyl-2-N-[(4-butoxyphenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide (PubChem CID 92743878) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is (6R)-6-N-benzyl-2-N-[(4-butoxyphenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide.

Molecular Properties

Compound Name(6R)-6-N-benzyl-2-N-[(4-butoxyphenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
PubChem CID92743878
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name(6R)-6-N-benzyl-2-N-[(4-butoxyphenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
SMILESCCCCOc1ccc(CNC(=O)c2cc3n(n2)C[C@](C)(C(=O)NCc2ccccc2)N(C)C3=O)cc1
InChIInChI=1S/C28H33N5O4/c1-4-5-15-37-22-13-11-21(12-14-22)17-29-25(34)23-16-24-26(35)32(3)28(2,19-33(24)31-23)27(36)30-18-20-9-7-6-8-10-20/h6-14,16H,4-5,15,17-19H2,1-3H3,(H,29,34)(H,30,36)/t28-/m1/s1
InChIKeyNVEBQUNZXXIDSI-MUUNZHRXSA-N
XLogP3.15
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.15
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

(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-[(4-chlorophenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 50758684
(6R)-6-N-benzyl-2-N-(3-ethoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92743809
(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
6-N-benzyl-2-N-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 46278898
6-N-benzyl-2-N-[(2-chlorophenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 46278885
2-N-[(4-butoxyphenyl)methyl]-6-N-cyclopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 71219692
2-N-benzyl-6-N-cyclopentyl-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 50758536
(6S)-2-N-benzyl-6-N-cyclopentyl-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92743137
(6S)-2-N-[2-(4-ethoxyphenyl)ethyl]-5,6-dimethyl-6-N-[(4-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92744141
2-N-[2-(4-ethoxyphenyl)ethyl]-5,6-dimethyl-6-N-[(4-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 46279022
(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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-N-benzyl-2-N-[(4-butoxyphenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The IUPAC name of (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) is (6R)-6-N-benzyl-2-N-[(4-butoxyphenyl)methyl]-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-[(4-butoxyphenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The canonical SMILES for (6R)-6-N-benzyl-2-N-[(4-butoxyphenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide is CCCCOc1ccc(CNC(=O)c2cc3n(n2)C[C@](C)(C(=O)NCc2ccccc2)N(C)C3=O)cc1.
What is the InChIKey of (6R)-6-N-benzyl-2-N-[(4-butoxyphenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The InChIKey is NVEBQUNZXXIDSI-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-4-5-15-37-22-13-11-21(12-14-22)17-29-25(34)23-16-24-26(35)32(3)28(2,19-33(24)31-23)27(36)30-18-20-9-7-6-8-10-20/h6-14,16H,4-5,15,17-19H2,1-3H3,(H,29,34)(H,30,36)/t28-/m1/s1.
What are the key properties of (6R)-6-N-benzyl-2-N-[(4-butoxyphenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
(6R)-6-N-benzyl-2-N-[(4-butoxyphenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide has a molecular weight of 503.60 g/mol, XLogP of 3.15, 10 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-[(4-butoxyphenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide is sourced from PubChem (CID 92743878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).