3-[(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]benzonitrile

C20H16ClN5O2 — CID 122190419

IUPAC3-[(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]benzonitrile
SMILESC[C@@H]1CN(c2cccc(C#N)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIInChI=1S/C20H16ClN5O2/c1-13-11-25(17-4-2-3-14(7-17)9-22)20(27)18-8-16(24-26(13)18)12-28-19-6-5-15(21)10-23-19/h2-8,10,13H,11-12H2,1H3/t13-/m1/s1
InChIKeyQFDLOJXOFDOYRQ-CYBMUJFWSA-N
MW393.83 g/mol
LogP3.60
Rot. Bonds4

About 3-[(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]benzonitrile

3-[(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]benzonitrile (PubChem CID 122190419) has the molecular formula C20H16ClN5O2 and a molecular weight of 393.83 g/mol. Its IUPAC name is 3-[(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]benzonitrile
PubChem CID122190419
Molecular FormulaC20H16ClN5O2
Molecular Weight393.83 g/mol
Exact Mass393.10
IUPAC Name3-[(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]benzonitrile
SMILESC[C@@H]1CN(c2cccc(C#N)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIInChI=1S/C20H16ClN5O2/c1-13-11-25(17-4-2-3-14(7-17)9-22)20(27)18-8-16(24-26(13)18)12-28-19-6-5-15(21)10-23-19/h2-8,10,13H,11-12H2,1H3/t13-/m1/s1
InChIKeyQFDLOJXOFDOYRQ-CYBMUJFWSA-N
XLogP3.60
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]benzonitrile?
The IUPAC name of 3-[(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]benzonitrile (CID 122190419) is 3-[(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]benzonitrile.
What is the SMILES notation for 3-[(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]benzonitrile?
The canonical SMILES for 3-[(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]benzonitrile is C[C@@H]1CN(c2cccc(C#N)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21.
What is the InChIKey of 3-[(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]benzonitrile?
The InChIKey is QFDLOJXOFDOYRQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H16ClN5O2/c1-13-11-25(17-4-2-3-14(7-17)9-22)20(27)18-8-16(24-26(13)18)12-28-19-6-5-15(21)10-23-19/h2-8,10,13H,11-12H2,1H3/t13-/m1/s1.
What are the key properties of 3-[(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]benzonitrile?
3-[(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]benzonitrile has a molecular weight of 393.83 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]benzonitrile is sourced from PubChem (CID 122190419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).