(E)-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide;hydrochloride

C20H21ClN6O4 — CID 146053943

IUPAC(E)-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
SMILESCCc1c(C)nc(-n2nc(C)cc2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O.Cl
InChIInChI=1S/C20H20N6O4.ClH/c1-4-16-13(3)21-20(23-19(16)28)25-17(11-12(2)24-25)22-18(27)10-7-14-5-8-15(9-6-14)26(29)30;/h5-11H,4H2,1-3H3,(H,22,27)(H,21,23,28);1H/b10-7+;
InChIKeyKNACBZLHXOJOIE-HCUGZAAXSA-N
MW444.88 g/mol
LogP3.12
Rot. Bonds6

About (E)-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide;hydrochloride

(E)-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide;hydrochloride (PubChem CID 146053943) has the molecular formula C20H21ClN6O4 and a molecular weight of 444.88 g/mol. Its IUPAC name is (E)-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
PubChem CID146053943
Molecular FormulaC20H21ClN6O4
Molecular Weight444.88 g/mol
Exact Mass444.13
IUPAC Name(E)-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
SMILESCCc1c(C)nc(-n2nc(C)cc2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O.Cl
InChIInChI=1S/C20H20N6O4.ClH/c1-4-16-13(3)21-20(23-19(16)28)25-17(11-12(2)24-25)22-18(27)10-7-14-5-8-15(9-6-14)26(29)30;/h5-11H,4H2,1-3H3,(H,22,27)(H,21,23,28);1H/b10-7+;
InChIKeyKNACBZLHXOJOIE-HCUGZAAXSA-N
XLogP3.12
TPSA135.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(E)-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 135928105
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 55519678
(E)-3-(4-fluorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55519162
N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]propanamide
CID 135551621
(Z)-N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide
CID 136605331
ethyl N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]carbamate
CID 135551754
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-phenylprop-2-enamide
CID 55519781
(E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55520007
N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide
CID 136636519
(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-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]cyclopentanecarboxamide
CID 135551631
N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2,5-dimethylfuran-3-carboxamide
CID 136636542

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide;hydrochloride?
The IUPAC name of (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) is (E)-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide;hydrochloride is CCc1c(C)nc(-n2nc(C)cc2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O.Cl.
What is the InChIKey of (E)-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide;hydrochloride?
The InChIKey is KNACBZLHXOJOIE-HCUGZAAXSA-N. The full InChI is InChI=1S/C20H20N6O4.ClH/c1-4-16-13(3)21-20(23-19(16)28)25-17(11-12(2)24-25)22-18(27)10-7-14-5-8-15(9-6-14)26(29)30;/h5-11H,4H2,1-3H3,(H,22,27)(H,21,23,28);1H/b10-7+;.
What are the key properties of (E)-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide;hydrochloride?
(E)-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide;hydrochloride has a molecular weight of 444.88 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 146053943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).