ethyl (2S)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate

C17H18N4O3 — CID 7160455

IUPACethyl (2S)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate
SMILESCCOC(=O)[C@H](C)n1cnc2c(cnn2-c2ccc(C)cc2)c1=O
InChIInChI=1S/C17H18N4O3/c1-4-24-17(23)12(3)20-10-18-15-14(16(20)22)9-19-21(15)13-7-5-11(2)6-8-13/h5-10,12H,4H2,1-3H3/t12-/m0/s1
InChIKeyUCLBARZIIBQQQQ-LBPRGKRZSA-N
MW326.36 g/mol
LogP2.01
Rot. Bonds4

About ethyl (2S)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate

ethyl (2S)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate (PubChem CID 7160455) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is ethyl (2S)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate
PubChem CID7160455
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Nameethyl (2S)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate
SMILESCCOC(=O)[C@H](C)n1cnc2c(cnn2-c2ccc(C)cc2)c1=O
InChIInChI=1S/C17H18N4O3/c1-4-24-17(23)12(3)20-10-18-15-14(16(20)22)9-19-21(15)13-7-5-11(2)6-8-13/h5-10,12H,4H2,1-3H3/t12-/m0/s1
InChIKeyUCLBARZIIBQQQQ-LBPRGKRZSA-N
XLogP2.01
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
CID 7160453
diethyl 2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanedioate
CID 7532902
ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 93329572
ethyl (2R)-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7159589
ethyl (2R)-2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476115
N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 18586689
ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 26433996
ethyl (2R)-2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-oxobutanoate
CID 7532871
ethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476641
5-(cyclopropylmethyl)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 155947667
ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 655144
ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 5310280

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate (CID 7160455) is ethyl (2S)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate is CCOC(=O)[C@H](C)n1cnc2c(cnn2-c2ccc(C)cc2)c1=O.
What is the InChIKey of ethyl (2S)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate?
The InChIKey is UCLBARZIIBQQQQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-4-24-17(23)12(3)20-10-18-15-14(16(20)22)9-19-21(15)13-7-5-11(2)6-8-13/h5-10,12H,4H2,1-3H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate?
ethyl (2S)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate has a molecular weight of 326.36 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate is sourced from PubChem (CID 7160455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).