(Z)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide

C21H16N6O5 — CID 136606224

IUPAC(Z)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)/C=C\c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H16N6O5/c1-13-11-20(29)24-21(22-13)26-18(12-16(25-26)17-3-2-10-32-17)23-19(28)9-6-14-4-7-15(8-5-14)27(30)31/h2-12H,1H3,(H,23,28)(H,22,24,29)/b9-6-
InChIKeyAIZRRZVWEPTGBF-TWGQIWQCSA-N
MW432.40 g/mol
LogP3.08
Rot. Bonds6

About (Z)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide

(Z)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 136606224) has the molecular formula C21H16N6O5 and a molecular weight of 432.40 g/mol. Its IUPAC name is (Z)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID136606224
Molecular FormulaC21H16N6O5
Molecular Weight432.40 g/mol
Exact Mass432.12
IUPAC Name(Z)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)/C=C\c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H16N6O5/c1-13-11-20(29)24-21(22-13)26-18(12-16(25-26)17-3-2-10-32-17)23-19(28)9-6-14-4-7-15(8-5-14)27(30)31/h2-12H,1H3,(H,23,28)(H,22,24,29)/b9-6-
InChIKeyAIZRRZVWEPTGBF-TWGQIWQCSA-N
XLogP3.08
TPSA148.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 136615447
4-chloro-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-nitrobenzamide
CID 136606178
(Z)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3-phenylprop-2-enamide
CID 135955414
N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4,5-dimethoxy-2-nitrobenzamide
CID 136606222
N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4-methoxybenzamide
CID 136606146
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
N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3,5-dimethoxybenzamide
CID 136606153
N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-(3-methylphenoxy)acetamide
CID 136606198
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-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-(4-phenylphenyl)acetamide
CID 135879852
(E)-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 146053943

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (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) is (Z)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide is Cc1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)/C=C\c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of (Z)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is AIZRRZVWEPTGBF-TWGQIWQCSA-N. The full InChI is InChI=1S/C21H16N6O5/c1-13-11-20(29)24-21(22-13)26-18(12-16(25-26)17-3-2-10-32-17)23-19(28)9-6-14-4-7-15(8-5-14)27(30)31/h2-12H,1H3,(H,23,28)(H,22,24,29)/b9-6-.
What are the key properties of (Z)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide?
(Z)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 432.40 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 136606224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).