(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C22H22N4O6 — CID 55519161

IUPAC(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C22H22N4O6/c1-14-11-20(25(24-14)16-6-8-17(9-7-16)26(28)29)23-21(27)10-5-15-12-18(30-2)22(32-4)19(13-15)31-3/h5-13H,1-4H3,(H,23,27)/b10-5+
InChIKeyQNBLWIJIAUNDQS-BJMVGYQFSA-N
MW438.44 g/mol
LogP3.77
Rot. Bonds8

About (E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 55519161) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is (E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID55519161
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Name(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C22H22N4O6/c1-14-11-20(25(24-14)16-6-8-17(9-7-16)26(28)29)23-21(27)10-5-15-12-18(30-2)22(32-4)19(13-15)31-3/h5-13H,1-4H3,(H,23,27)/b10-5+
InChIKeyQNBLWIJIAUNDQS-BJMVGYQFSA-N
XLogP3.77
TPSA117.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
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

(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 55519678
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55519065
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-phenylprop-2-enamide
CID 55519781
(E)-3-(4-fluorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55519162
(E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55520007
(E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55377766
(E)-3-(2-fluorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55520601
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55520406
(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
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
3-(3-bromo-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55574659
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 55519161) is (E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is QNBLWIJIAUNDQS-BJMVGYQFSA-N. The full InChI is InChI=1S/C22H22N4O6/c1-14-11-20(25(24-14)16-6-8-17(9-7-16)26(28)29)23-21(27)10-5-15-12-18(30-2)22(32-4)19(13-15)31-3/h5-13H,1-4H3,(H,23,27)/b10-5+.
What are the key properties of (E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 438.44 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 55519161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).