ethyl N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamate

C20H21N7O3 — CID 136604539

IUPACethyl N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamate
SMILESCCOC(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccc(C)c(C)c2)c(=O)[nH]1
InChIInChI=1S/C20H21N7O3/c1-5-30-20(29)22-16-9-13(4)25-27(16)19-23-17-15(18(28)24-19)10-21-26(17)14-7-6-11(2)12(3)8-14/h6-10H,5H2,1-4H3,(H,22,29)(H,23,24,28)
InChIKeyRYGCEBCVPCABFU-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.79
Rot. Bonds4

About ethyl N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamate

ethyl N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamate (PubChem CID 136604539) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is ethyl N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamate
PubChem CID136604539
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Nameethyl N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamate
SMILESCCOC(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccc(C)c(C)c2)c(=O)[nH]1
InChIInChI=1S/C20H21N7O3/c1-5-30-20(29)22-16-9-13(4)25-27(16)19-23-17-15(18(28)24-19)10-21-26(17)14-7-6-11(2)12(3)8-14/h6-10H,5H2,1-4H3,(H,22,29)(H,23,24,28)
InChIKeyRYGCEBCVPCABFU-UHFFFAOYSA-N
XLogP2.79
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylbutanamide
CID 136604443
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide
CID 136604453
methyl 2-[[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamoyl]benzoate
CID 136604540
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-nitrophenyl)acetamide
CID 136604503
(Z)-3-(3,4-dimethoxyphenyl)-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]prop-2-enamide
CID 136604489
ethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate
CID 136604319
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 135881032
N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]butanamide
CID 136604093
1-(4-chlorophenyl)-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclopentane-1-carboxamide
CID 136604510
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 136604527
1-(4-chlorophenyl)-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 136604528
2-(4-ethoxyphenyl)-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
CID 136603930

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamate?
The IUPAC name of ethyl N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamate (CID 136604539) is ethyl N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamate.
What is the SMILES notation for ethyl N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamate?
The canonical SMILES for ethyl N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamate is CCOC(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccc(C)c(C)c2)c(=O)[nH]1.
What is the InChIKey of ethyl N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamate?
The InChIKey is RYGCEBCVPCABFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-5-30-20(29)22-16-9-13(4)25-27(16)19-23-17-15(18(28)24-19)10-21-26(17)14-7-6-11(2)12(3)8-14/h6-10H,5H2,1-4H3,(H,22,29)(H,23,24,28).
What are the key properties of ethyl N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamate?
ethyl N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamate has a molecular weight of 407.43 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamate is sourced from PubChem (CID 136604539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).