trans-(1R,2R)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide

C28H32N6O4 — CID 122678114

IUPACtrans-(1R,2R)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide
SMILESO=C1NCCn2ncc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)c3ccc(-c4ccnn4C4CCCCO4)cc3)c21
InChIInChI=1S/C28H32N6O4/c35-26(19-10-8-18(9-11-19)23-12-13-30-34(23)24-7-3-4-16-38-24)20-5-1-2-6-21(20)27(36)32-22-17-31-33-15-14-29-28(37)25(22)33/h8-13,17,20-21,24H,1-7,14-16H2,(H,29,37)(H,32,36)/t20-,21-,24?/m1/s1
InChIKeyZPRUWLGQRQWKPM-YHNKWQPZSA-N
MW516.60 g/mol
LogP3.82
Rot. Bonds6

About trans-(1R,2R)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide

trans-(1R,2R)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide (PubChem CID 122678114) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide
PubChem CID122678114
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Nametrans-(1R,2R)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide
SMILESO=C1NCCn2ncc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)c3ccc(-c4ccnn4C4CCCCO4)cc3)c21
InChIInChI=1S/C28H32N6O4/c35-26(19-10-8-18(9-11-19)23-12-13-30-34(23)24-7-3-4-16-38-24)20-5-1-2-6-21(20)27(36)32-22-17-31-33-15-14-29-28(37)25(22)33/h8-13,17,20-21,24H,1-7,14-16H2,(H,29,37)(H,32,36)/t20-,21-,24?/m1/s1
InChIKeyZPRUWLGQRQWKPM-YHNKWQPZSA-N
XLogP3.82
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze trans-(1R,2R)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide (CID 122678114) is trans-(1R,2R)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide is O=C1NCCn2ncc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)c3ccc(-c4ccnn4C4CCCCO4)cc3)c21.
What is the InChIKey of trans-(1R,2R)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide?
The InChIKey is ZPRUWLGQRQWKPM-YHNKWQPZSA-N. The full InChI is InChI=1S/C28H32N6O4/c35-26(19-10-8-18(9-11-19)23-12-13-30-34(23)24-7-3-4-16-38-24)20-5-1-2-6-21(20)27(36)32-22-17-31-33-15-14-29-28(37)25(22)33/h8-13,17,20-21,24H,1-7,14-16H2,(H,29,37)(H,32,36)/t20-,21-,24?/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide?
trans-(1R,2R)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 122678114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).