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

C22H19N7O3 — CID 135881051

IUPACN-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]furan-2-carboxamide
SMILESCc1cc(NC(=O)c2ccco2)n(-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)n1
InChIInChI=1S/C22H19N7O3/c1-12-6-7-15(9-13(12)2)28-19-16(11-23-28)20(30)26-22(25-19)29-18(10-14(3)27-29)24-21(31)17-5-4-8-32-17/h4-11H,1-3H3,(H,24,31)(H,25,26,30)
InChIKeyXYMAAODXGDCERU-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.07
Rot. Bonds4

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

N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]furan-2-carboxamide (PubChem CID 135881051) has the molecular formula C22H19N7O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]furan-2-carboxamide
PubChem CID135881051
Molecular FormulaC22H19N7O3
Molecular Weight429.44 g/mol
Exact Mass429.15
IUPAC NameN-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]furan-2-carboxamide
SMILESCc1cc(NC(=O)c2ccco2)n(-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)n1
InChIInChI=1S/C22H19N7O3/c1-12-6-7-15(9-13(12)2)28-19-16(11-23-28)20(30)26-22(25-19)29-18(10-14(3)27-29)24-21(31)17-5-4-8-32-17/h4-11H,1-3H3,(H,24,31)(H,25,26,30)
InChIKeyXYMAAODXGDCERU-UHFFFAOYSA-N
XLogP3.07
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]furan-2-carboxamide?
The IUPAC name of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]furan-2-carboxamide (CID 135881051) is N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]furan-2-carboxamide?
The canonical SMILES for N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]furan-2-carboxamide is Cc1cc(NC(=O)c2ccco2)n(-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)n1.
What is the InChIKey of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]furan-2-carboxamide?
The InChIKey is XYMAAODXGDCERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O3/c1-12-6-7-15(9-13(12)2)28-19-16(11-23-28)20(30)26-22(25-19)29-18(10-14(3)27-29)24-21(31)17-5-4-8-32-17/h4-11H,1-3H3,(H,24,31)(H,25,26,30).
What are the key properties of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]furan-2-carboxamide?
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]furan-2-carboxamide has a molecular weight of 429.44 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 135881051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).