ethyl 1-(9-methyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylate

C12H12N6O3 — CID 156762319

IUPACethyl 1-(9-methyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3c(ncn3C)c(=O)[nH]2)c1
InChIInChI=1S/C12H12N6O3/c1-3-21-11(20)7-4-14-18(5-7)12-15-9-8(10(19)16-12)13-6-17(9)2/h4-6H,3H2,1-2H3,(H,15,16,19)
InChIKeyGMDPZFJXOOPCSM-UHFFFAOYSA-N
MW288.27 g/mol
LogP0.02
Rot. Bonds3

About ethyl 1-(9-methyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylate

ethyl 1-(9-methyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylate (PubChem CID 156762319) has the molecular formula C12H12N6O3 and a molecular weight of 288.27 g/mol. Its IUPAC name is ethyl 1-(9-methyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(9-methyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylate
PubChem CID156762319
Molecular FormulaC12H12N6O3
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC Nameethyl 1-(9-methyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3c(ncn3C)c(=O)[nH]2)c1
InChIInChI=1S/C12H12N6O3/c1-3-21-11(20)7-4-14-18(5-7)12-15-9-8(10(19)16-12)13-6-17(9)2/h4-6H,3H2,1-2H3,(H,15,16,19)
InChIKeyGMDPZFJXOOPCSM-UHFFFAOYSA-N
XLogP0.02
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[9-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762463
ethyl 1-[5-[(4-methylsulfonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
CID 157022908
1-[9-(naphthalen-2-ylmethyl)-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762317
ethyl 1-[1-[(1S)-1-(2,5-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 177498480
ethyl 1-(2-chloropyrimidin-4-yl)pyrazole-4-carboxylate
CID 81497796
ethyl 1-(1-amino-2-methylpropan-2-yl)pyrazole-4-carboxylate
CID 104523331
ethyl 1-(6-chloro-5-phenoxy-1H-benzimidazol-2-yl)pyrazole-4-carboxylate
CID 66937474
ethyl 1-(2,6-difluorophenyl)pyrazole-4-carboxylate
CID 135154885
ethyl 1-bromopyrazole-4-carboxylate
CID 139403370
ethyl 1-(5-cyanopyrazin-2-yl)pyrazole-4-carboxylate
CID 81498617
ethyl 1-(4-amino-6-chloro-2-pyridinyl)pyrazole-4-carboxylate
CID 114070657
ethyl 1-(6-amino-5-chloropyrimidin-4-yl)pyrazole-4-carboxylate
CID 114049975

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(9-methyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(9-methyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylate (CID 156762319) is ethyl 1-(9-methyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(9-methyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(9-methyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3c(ncn3C)c(=O)[nH]2)c1.
What is the InChIKey of ethyl 1-(9-methyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylate?
The InChIKey is GMDPZFJXOOPCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O3/c1-3-21-11(20)7-4-14-18(5-7)12-15-9-8(10(19)16-12)13-6-17(9)2/h4-6H,3H2,1-2H3,(H,15,16,19).
What are the key properties of ethyl 1-(9-methyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylate?
ethyl 1-(9-methyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylate has a molecular weight of 288.27 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(9-methyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 156762319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).