5-[(3-chlorophenyl)methyl]-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one

C15H15ClN4O — CID 91668577

IUPAC5-[(3-chlorophenyl)methyl]-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESCC(C)C1=NN=C2C(=O)NC(Cc3cccc(Cl)c3)=NC21
InChIInChI=1S/C15H15ClN4O/c1-8(2)12-13-14(20-19-12)15(21)18-11(17-13)7-9-4-3-5-10(16)6-9/h3-6,8,13H,7H2,1-2H3,(H,17,18,21)
InChIKeyKTVITOVIPPDSBA-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.25
Rot. Bonds3

About 5-[(3-chlorophenyl)methyl]-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one

5-[(3-chlorophenyl)methyl]-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 91668577) has the molecular formula C15H15ClN4O and a molecular weight of 302.76 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
PubChem CID91668577
Molecular FormulaC15H15ClN4O
Molecular Weight302.76 g/mol
Exact Mass302.09
IUPAC Name5-[(3-chlorophenyl)methyl]-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESCC(C)C1=NN=C2C(=O)NC(Cc3cccc(Cl)c3)=NC21
InChIInChI=1S/C15H15ClN4O/c1-8(2)12-13-14(20-19-12)15(21)18-11(17-13)7-9-4-3-5-10(16)6-9/h3-6,8,13H,7H2,1-2H3,(H,17,18,21)
InChIKeyKTVITOVIPPDSBA-UHFFFAOYSA-N
XLogP2.25
TPSA66.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one (CID 91668577) is 5-[(3-chlorophenyl)methyl]-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one is CC(C)C1=NN=C2C(=O)NC(Cc3cccc(Cl)c3)=NC21.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is KTVITOVIPPDSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O/c1-8(2)12-13-14(20-19-12)15(21)18-11(17-13)7-9-4-3-5-10(16)6-9/h3-6,8,13H,7H2,1-2H3,(H,17,18,21).
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
5-[(3-chlorophenyl)methyl]-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 302.76 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 91668577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).