N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-1-benzofuran-2-carboxamide

C25H19N7O3 — CID 135880900

IUPACN-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-1-benzofuran-2-carboxamide
SMILESCc1cccc(-n2ncc3c(=O)[nH]c(-n4nc(C)cc4NC(=O)c4cc5ccccc5o4)nc32)c1
InChIInChI=1S/C25H19N7O3/c1-14-6-5-8-17(10-14)31-22-18(13-26-31)23(33)29-25(28-22)32-21(11-15(2)30-32)27-24(34)20-12-16-7-3-4-9-19(16)35-20/h3-13H,1-2H3,(H,27,34)(H,28,29,33)
InChIKeyDGDUVGYPWBZNBG-UHFFFAOYSA-N
MW465.47 g/mol
LogP3.91
Rot. Bonds4

About N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-1-benzofuran-2-carboxamide

N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-1-benzofuran-2-carboxamide (PubChem CID 135880900) has the molecular formula C25H19N7O3 and a molecular weight of 465.47 g/mol. Its IUPAC name is N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-1-benzofuran-2-carboxamide
PubChem CID135880900
Molecular FormulaC25H19N7O3
Molecular Weight465.47 g/mol
Exact Mass465.15
IUPAC NameN-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-1-benzofuran-2-carboxamide
SMILESCc1cccc(-n2ncc3c(=O)[nH]c(-n4nc(C)cc4NC(=O)c4cc5ccccc5o4)nc32)c1
InChIInChI=1S/C25H19N7O3/c1-14-6-5-8-17(10-14)31-22-18(13-26-31)23(33)29-25(28-22)32-21(11-15(2)30-32)27-24(34)20-12-16-7-3-4-9-19(16)35-20/h3-13H,1-2H3,(H,27,34)(H,28,29,33)
InChIKeyDGDUVGYPWBZNBG-UHFFFAOYSA-N
XLogP3.91
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(2-furoylamino)-N-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 653788
5-(furan-2-carbonylamino)-1-phenyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide
CID 1067709
5-[(Furan-2-carbonyl)-amino]-1-phenyl-1H-pyrazole-4-carboxylic acid naphthalen-1-ylamide
CID 1284327
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(1-benzofuran-2-ylmethyl)pyrazole-4-carboxamide
CID 56836622
3-Anilino-1-[1-(1-benzofuran-2-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89473707
N-(1,6-naphthyridin-2-yl)-7-(1,3,5-trimethylpyrazol-4-yl)benzofuran-2-carboxamide
CID 162763829
5-(2-furoylamino)-N-(2-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1284303
N-(3,4-dimethylphenyl)-5-(2-furoylamino)-1-phenyl-1H-pyrazole-4-carboxamide
CID 655740
5-(furan-2-carbonylamino)-N-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 1067711
5-(furan-2-carbonylamino)-N,1-diphenylpyrazole-4-carboxamide
CID 1067713
N-(5,5-dioxido-2-(m-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)benzofuran-2-carboxamide
CID 7484758
N-[5-Methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide
CID 135551429

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-1-benzofuran-2-carboxamide (CID 135880900) is N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-1-benzofuran-2-carboxamide is Cc1cccc(-n2ncc3c(=O)[nH]c(-n4nc(C)cc4NC(=O)c4cc5ccccc5o4)nc32)c1.
What is the InChIKey of N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-1-benzofuran-2-carboxamide?
The InChIKey is DGDUVGYPWBZNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7O3/c1-14-6-5-8-17(10-14)31-22-18(13-26-31)23(33)29-25(28-22)32-21(11-15(2)30-32)27-24(34)20-12-16-7-3-4-9-19(16)35-20/h3-13H,1-2H3,(H,27,34)(H,28,29,33).
What are the key properties of N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-1-benzofuran-2-carboxamide?
N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-1-benzofuran-2-carboxamide has a molecular weight of 465.47 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 135880900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).