(6R)-5-butyl-6-N-cyclopentyl-6-methyl-2-N-(3-methylsulfanylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide

C25H33N5O3S — CID 92744493

IUPAC(6R)-5-butyl-6-N-cyclopentyl-6-methyl-2-N-(3-methylsulfanylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
SMILESCCCCN1C(=O)c2cc(C(=O)Nc3cccc(SC)c3)nn2C[C@]1(C)C(=O)NC1CCCC1
InChIInChI=1S/C25H33N5O3S/c1-4-5-13-29-23(32)21-15-20(22(31)26-18-11-8-12-19(14-18)34-3)28-30(21)16-25(29,2)24(33)27-17-9-6-7-10-17/h8,11-12,14-15,17H,4-7,9-10,13,16H2,1-3H3,(H,26,31)(H,27,33)/t25-/m1/s1
InChIKeyHVQMCKLYSMMBKQ-RUZDIDTESA-N
MW483.64 g/mol
LogP3.93
Rot. Bonds8

About (6R)-5-butyl-6-N-cyclopentyl-6-methyl-2-N-(3-methylsulfanylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide

(6R)-5-butyl-6-N-cyclopentyl-6-methyl-2-N-(3-methylsulfanylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide (PubChem CID 92744493) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is (6R)-5-butyl-6-N-cyclopentyl-6-methyl-2-N-(3-methylsulfanylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide.

Molecular Properties

Compound Name(6R)-5-butyl-6-N-cyclopentyl-6-methyl-2-N-(3-methylsulfanylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
PubChem CID92744493
Molecular FormulaC25H33N5O3S
Molecular Weight483.64 g/mol
Exact Mass483.23
IUPAC Name(6R)-5-butyl-6-N-cyclopentyl-6-methyl-2-N-(3-methylsulfanylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
SMILESCCCCN1C(=O)c2cc(C(=O)Nc3cccc(SC)c3)nn2C[C@]1(C)C(=O)NC1CCCC1
InChIInChI=1S/C25H33N5O3S/c1-4-5-13-29-23(32)21-15-20(22(31)26-18-11-8-12-19(14-18)34-3)28-30(21)16-25(29,2)24(33)27-17-9-6-7-10-17/h8,11-12,14-15,17H,4-7,9-10,13,16H2,1-3H3,(H,26,31)(H,27,33)/t25-/m1/s1
InChIKeyHVQMCKLYSMMBKQ-RUZDIDTESA-N
XLogP3.93
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(6S)-6-N-cyclohexyl-5,6-dimethyl-2-N-(3-methylsulfanylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92743381
5-butyl-6-N-cyclopentyl-2-N-(3-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 50758772
(6S)-5-butyl-6-N-cyclopentyl-6-methyl-2-N-(4-methylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92744516
ethyl 3-[[(6S)-5-butyl-6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]benzoate
CID 92744448
ethyl 3-[[5-butyl-6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]benzoate
CID 50758709
(6R)-5-butyl-6-N-cyclopentyl-2-N-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92744557
(6R)-5-butyl-2-N-(3-chloro-4-methylphenyl)-6-N-cyclopentyl-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92744469
5-butyl-6-N-cyclopentyl-2-N-(4-ethoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 50758732
2-N-(1,3-benzodioxol-5-yl)-5-butyl-6-N-cyclopentyl-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 50758976
(6S)-5-butyl-6-N-cyclopentyl-2-N-(2,3-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92744444
(6S)-5-butyl-6-N-cyclopentyl-2-N-(2-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92744450
(6R)-5-butyl-6-N-cyclopentyl-6-methyl-4-oxo-2-N-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92744475

Frequently Asked Questions

What is the IUPAC name of (6R)-5-butyl-6-N-cyclopentyl-6-methyl-2-N-(3-methylsulfanylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The IUPAC name of (6R)-5-butyl-6-N-cyclopentyl-6-methyl-2-N-(3-methylsulfanylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide (CID 92744493) is (6R)-5-butyl-6-N-cyclopentyl-6-methyl-2-N-(3-methylsulfanylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide.
What is the SMILES notation for (6R)-5-butyl-6-N-cyclopentyl-6-methyl-2-N-(3-methylsulfanylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The canonical SMILES for (6R)-5-butyl-6-N-cyclopentyl-6-methyl-2-N-(3-methylsulfanylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide is CCCCN1C(=O)c2cc(C(=O)Nc3cccc(SC)c3)nn2C[C@]1(C)C(=O)NC1CCCC1.
What is the InChIKey of (6R)-5-butyl-6-N-cyclopentyl-6-methyl-2-N-(3-methylsulfanylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The InChIKey is HVQMCKLYSMMBKQ-RUZDIDTESA-N. The full InChI is InChI=1S/C25H33N5O3S/c1-4-5-13-29-23(32)21-15-20(22(31)26-18-11-8-12-19(14-18)34-3)28-30(21)16-25(29,2)24(33)27-17-9-6-7-10-17/h8,11-12,14-15,17H,4-7,9-10,13,16H2,1-3H3,(H,26,31)(H,27,33)/t25-/m1/s1.
What are the key properties of (6R)-5-butyl-6-N-cyclopentyl-6-methyl-2-N-(3-methylsulfanylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
(6R)-5-butyl-6-N-cyclopentyl-6-methyl-2-N-(3-methylsulfanylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide has a molecular weight of 483.64 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-5-butyl-6-N-cyclopentyl-6-methyl-2-N-(3-methylsulfanylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide is sourced from PubChem (CID 92744493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).