ethyl (3S)-1-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate

C22H24Cl2N4O4 — CID 93006216

IUPACethyl (3S)-1-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cc3n(n2)CCN(Cc2ccc(Cl)c(Cl)c2)C3=O)C1
InChIInChI=1S/C22H24Cl2N4O4/c1-2-32-22(31)15-4-3-7-26(13-15)20(29)18-11-19-21(30)27(8-9-28(19)25-18)12-14-5-6-16(23)17(24)10-14/h5-6,10-11,15H,2-4,7-9,12-13H2,1H3/t15-/m0/s1
InChIKeyCRVOTIWIHOQUFX-HNNXBMFYSA-N
MW479.36 g/mol
LogP3.26
Rot. Bonds5

About ethyl (3S)-1-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate (PubChem CID 93006216) has the molecular formula C22H24Cl2N4O4 and a molecular weight of 479.36 g/mol. Its IUPAC name is ethyl (3S)-1-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate
PubChem CID93006216
Molecular FormulaC22H24Cl2N4O4
Molecular Weight479.36 g/mol
Exact Mass478.12
IUPAC Nameethyl (3S)-1-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cc3n(n2)CCN(Cc2ccc(Cl)c(Cl)c2)C3=O)C1
InChIInChI=1S/C22H24Cl2N4O4/c1-2-32-22(31)15-4-3-7-26(13-15)20(29)18-11-19-21(30)27(8-9-28(19)25-18)12-14-5-6-16(23)17(24)10-14/h5-6,10-11,15H,2-4,7-9,12-13H2,1H3/t15-/m0/s1
InChIKeyCRVOTIWIHOQUFX-HNNXBMFYSA-N
XLogP3.26
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate (CID 93006216) is ethyl (3S)-1-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2cc3n(n2)CCN(Cc2ccc(Cl)c(Cl)c2)C3=O)C1.
What is the InChIKey of ethyl (3S)-1-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate?
The InChIKey is CRVOTIWIHOQUFX-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O4/c1-2-32-22(31)15-4-3-7-26(13-15)20(29)18-11-19-21(30)27(8-9-28(19)25-18)12-14-5-6-16(23)17(24)10-14/h5-6,10-11,15H,2-4,7-9,12-13H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (3S)-1-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 479.36 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93006216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).