N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4,5-dimethoxy-2-nitrobenzamide

C21H18N6O7 — CID 136606222

IUPACN-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2cc(-c3ccco3)nn2-c2nc(C)cc(=O)[nH]2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H18N6O7/c1-11-7-19(28)24-21(22-11)26-18(9-13(25-26)15-5-4-6-34-15)23-20(29)12-8-16(32-2)17(33-3)10-14(12)27(30)31/h4-10H,1-3H3,(H,23,29)(H,22,24,28)
InChIKeyLJVRZXBHOAISLP-UHFFFAOYSA-N
MW466.41 g/mol
LogP2.70
Rot. Bonds7

About N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4,5-dimethoxy-2-nitrobenzamide

N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 136606222) has the molecular formula C21H18N6O7 and a molecular weight of 466.41 g/mol. Its IUPAC name is N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4,5-dimethoxy-2-nitrobenzamide
PubChem CID136606222
Molecular FormulaC21H18N6O7
Molecular Weight466.41 g/mol
Exact Mass466.12
IUPAC NameN-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2cc(-c3ccco3)nn2-c2nc(C)cc(=O)[nH]2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H18N6O7/c1-11-7-19(28)24-21(22-11)26-18(9-13(25-26)15-5-4-6-34-15)23-20(29)12-8-16(32-2)17(33-3)10-14(12)27(30)31/h4-10H,1-3H3,(H,23,29)(H,22,24,28)
InChIKeyLJVRZXBHOAISLP-UHFFFAOYSA-N
XLogP2.70
TPSA167.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4-methoxybenzamide
CID 136606146
4-chloro-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-nitrobenzamide
CID 136606178
N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3,5-dimethoxybenzamide
CID 136606153
5-(furan-2-yl)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole-3-carboxamide
CID 135879855
(Z)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 136606187
(Z)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 136606224
N-[3-(furan-2-yl)-1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)pyrazol-5-yl]-2,4-dimethoxybenzamide
CID 135955371
N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3,5-bis(trifluoromethyl)benzamide
CID 136606181
N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3,4-dimethoxybenzamide
CID 136606274
N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(trifluoromethyl)benzamide
CID 136606179
2-(4-chlorophenoxy)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-methylpropanamide
CID 136606191
N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4-oxochromene-2-carboxamide
CID 136606228

Frequently Asked Questions

What is the IUPAC name of N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4,5-dimethoxy-2-nitrobenzamide (CID 136606222) is N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2cc(-c3ccco3)nn2-c2nc(C)cc(=O)[nH]2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is LJVRZXBHOAISLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O7/c1-11-7-19(28)24-21(22-11)26-18(9-13(25-26)15-5-4-6-34-15)23-20(29)12-8-16(32-2)17(33-3)10-14(12)27(30)31/h4-10H,1-3H3,(H,23,29)(H,22,24,28).
What are the key properties of N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4,5-dimethoxy-2-nitrobenzamide?
N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 466.41 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 136606222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).