[(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-phenylmethyl] acetate

C18H20N4O3 — CID 135815270

IUPAC[(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-phenylmethyl] acetate
SMILESCCCc1nn(C)c2c(=O)[nH]c(C(OC(C)=O)c3ccccc3)nc12
InChIInChI=1S/C18H20N4O3/c1-4-8-13-14-15(22(3)21-13)18(24)20-17(19-14)16(25-11(2)23)12-9-6-5-7-10-12/h5-7,9-10,16H,4,8H2,1-3H3,(H,19,20,24)
InChIKeyBAIHKGADMMFWBG-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.26
Rot. Bonds5

About [(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-phenylmethyl] acetate

[(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-phenylmethyl] acetate (PubChem CID 135815270) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is [(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-phenylmethyl] acetate.

Molecular Properties

Compound Name[(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-phenylmethyl] acetate
PubChem CID135815270
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name[(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-phenylmethyl] acetate
SMILESCCCc1nn(C)c2c(=O)[nH]c(C(OC(C)=O)c3ccccc3)nc12
InChIInChI=1S/C18H20N4O3/c1-4-8-13-14-15(22(3)21-13)18(24)20-17(19-14)16(25-11(2)23)12-9-6-5-7-10-12/h5-7,9-10,16H,4,8H2,1-3H3,(H,19,20,24)
InChIKeyBAIHKGADMMFWBG-UHFFFAOYSA-N
XLogP2.26
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-phenylmethyl] acetate with MolForge

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Related Compounds

1-methyl-5-[(E)-2-phenylethenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 137007127
1,5-dimethyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135832631
1-methyl-5-(1-methylpyrrol-2-yl)-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135422892
5-(3-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 136618124
5-(5-acetyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135559102
4-ethoxy-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 135881416
5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 136969652
5-[5-(1,2-dihydroxyethyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 139032845
1-methyl-5-[methyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135907933
1-methyl-5-[methyl-(1-methylindol-6-yl)amino]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135907879
5-[(3-aminophenyl)methyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135815267
5-(3-bromo-4-fluorophenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 137159755

Frequently Asked Questions

What is the IUPAC name of [(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-phenylmethyl] acetate?
The IUPAC name of [(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-phenylmethyl] acetate (CID 135815270) is [(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-phenylmethyl] acetate.
What is the SMILES notation for [(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-phenylmethyl] acetate?
The canonical SMILES for [(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-phenylmethyl] acetate is CCCc1nn(C)c2c(=O)[nH]c(C(OC(C)=O)c3ccccc3)nc12.
What is the InChIKey of [(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-phenylmethyl] acetate?
The InChIKey is BAIHKGADMMFWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-4-8-13-14-15(22(3)21-13)18(24)20-17(19-14)16(25-11(2)23)12-9-6-5-7-10-12/h5-7,9-10,16H,4,8H2,1-3H3,(H,19,20,24).
What are the key properties of [(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-phenylmethyl] acetate?
[(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-phenylmethyl] acetate has a molecular weight of 340.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-phenylmethyl] acetate is sourced from PubChem (CID 135815270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).