(6S)-6-N-benzyl-2-N-[2-(4-ethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide

C27H31N5O4 — CID 92743848

IUPAC(6S)-6-N-benzyl-2-N-[2-(4-ethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3n(n2)C[C@@](C)(C(=O)NCc2ccccc2)N(C)C3=O)cc1
InChIInChI=1S/C27H31N5O4/c1-4-36-21-12-10-19(11-13-21)14-15-28-24(33)22-16-23-25(34)31(3)27(2,18-32(23)30-22)26(35)29-17-20-8-6-5-7-9-20/h5-13,16H,4,14-15,17-18H2,1-3H3,(H,28,33)(H,29,35)/t27-/m0/s1
InChIKeyKJSDRLFEYFSCCH-MHZLTWQESA-N
MW489.58 g/mol
LogP2.41
Rot. Bonds9

About (6S)-6-N-benzyl-2-N-[2-(4-ethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide

(6S)-6-N-benzyl-2-N-[2-(4-ethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide (PubChem CID 92743848) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is (6S)-6-N-benzyl-2-N-[2-(4-ethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide.

Molecular Properties

Compound Name(6S)-6-N-benzyl-2-N-[2-(4-ethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
PubChem CID92743848
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name(6S)-6-N-benzyl-2-N-[2-(4-ethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3n(n2)C[C@@](C)(C(=O)NCc2ccccc2)N(C)C3=O)cc1
InChIInChI=1S/C27H31N5O4/c1-4-36-21-12-10-19(11-13-21)14-15-28-24(33)22-16-23-25(34)31(3)27(2,18-32(23)30-22)26(35)29-17-20-8-6-5-7-9-20/h5-13,16H,4,14-15,17-18H2,1-3H3,(H,28,33)(H,29,35)/t27-/m0/s1
InChIKeyKJSDRLFEYFSCCH-MHZLTWQESA-N
XLogP2.41
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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-(3,4-dimethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92743768
(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-cyclohexyl-2-N-[2-(4-ethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92743451
6-N-cycloheptyl-2-N-[2-(4-ethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 46278818
(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
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
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

Frequently Asked Questions

What is the IUPAC name of (6S)-6-N-benzyl-2-N-[2-(4-ethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The IUPAC name of (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) is (6S)-6-N-benzyl-2-N-[2-(4-ethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide.
What is the SMILES notation for (6S)-6-N-benzyl-2-N-[2-(4-ethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The canonical SMILES for (6S)-6-N-benzyl-2-N-[2-(4-ethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide is CCOc1ccc(CCNC(=O)c2cc3n(n2)C[C@@](C)(C(=O)NCc2ccccc2)N(C)C3=O)cc1.
What is the InChIKey of (6S)-6-N-benzyl-2-N-[2-(4-ethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The InChIKey is KJSDRLFEYFSCCH-MHZLTWQESA-N. The full InChI is InChI=1S/C27H31N5O4/c1-4-36-21-12-10-19(11-13-21)14-15-28-24(33)22-16-23-25(34)31(3)27(2,18-32(23)30-22)26(35)29-17-20-8-6-5-7-9-20/h5-13,16H,4,14-15,17-18H2,1-3H3,(H,28,33)(H,29,35)/t27-/m0/s1.
What are the key properties of (6S)-6-N-benzyl-2-N-[2-(4-ethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
(6S)-6-N-benzyl-2-N-[2-(4-ethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide has a molecular weight of 489.58 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-N-benzyl-2-N-[2-(4-ethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide is sourced from PubChem (CID 92743848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).