6-[(2-chlorophenyl)methyl]-7-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one

C22H26ClN5O2 — CID 68825190

IUPAC6-[(2-chlorophenyl)methyl]-7-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
SMILESCC(Nc1nccc(-c2c(Cc3ccccc3Cl)c(=O)n3n2CCC3)n1)C(C)(C)O
InChIInChI=1S/C22H26ClN5O2/c1-14(22(2,3)30)25-21-24-10-9-18(26-21)19-16(13-15-7-4-5-8-17(15)23)20(29)28-12-6-11-27(19)28/h4-5,7-10,14,30H,6,11-13H2,1-3H3,(H,24,25,26)
InChIKeyUQOIOGWELARPKI-UHFFFAOYSA-N
MW427.94 g/mol
LogP3.33
Rot. Bonds6

About 6-[(2-chlorophenyl)methyl]-7-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one

6-[(2-chlorophenyl)methyl]-7-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (PubChem CID 68825190) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methyl]-7-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methyl]-7-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
PubChem CID68825190
Molecular FormulaC22H26ClN5O2
Molecular Weight427.94 g/mol
Exact Mass427.18
IUPAC Name6-[(2-chlorophenyl)methyl]-7-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
SMILESCC(Nc1nccc(-c2c(Cc3ccccc3Cl)c(=O)n3n2CCC3)n1)C(C)(C)O
InChIInChI=1S/C22H26ClN5O2/c1-14(22(2,3)30)25-21-24-10-9-18(26-21)19-16(13-15-7-4-5-8-17(15)23)20(29)28-12-6-11-27(19)28/h4-5,7-10,14,30H,6,11-13H2,1-3H3,(H,24,25,26)
InChIKeyUQOIOGWELARPKI-UHFFFAOYSA-N
XLogP3.33
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methyl]-7-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The IUPAC name of 6-[(2-chlorophenyl)methyl]-7-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (CID 68825190) is 6-[(2-chlorophenyl)methyl]-7-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.
What is the SMILES notation for 6-[(2-chlorophenyl)methyl]-7-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The canonical SMILES for 6-[(2-chlorophenyl)methyl]-7-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is CC(Nc1nccc(-c2c(Cc3ccccc3Cl)c(=O)n3n2CCC3)n1)C(C)(C)O.
What is the InChIKey of 6-[(2-chlorophenyl)methyl]-7-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The InChIKey is UQOIOGWELARPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c1-14(22(2,3)30)25-21-24-10-9-18(26-21)19-16(13-15-7-4-5-8-17(15)23)20(29)28-12-6-11-27(19)28/h4-5,7-10,14,30H,6,11-13H2,1-3H3,(H,24,25,26).
What are the key properties of 6-[(2-chlorophenyl)methyl]-7-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
6-[(2-chlorophenyl)methyl]-7-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 427.94 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)methyl]-7-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 68825190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).