(3-nitrophenyl)methyl (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate

C24H18N4O4 — CID 2398087

IUPAC(3-nitrophenyl)methyl (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H18N4O4/c29-23(32-17-18-6-4-10-22(14-18)28(30)31)12-11-20-16-27(21-8-2-1-3-9-21)26-24(20)19-7-5-13-25-15-19/h1-16H,17H2/b12-11+
InChIKeyQSOQHNHQEUBQLS-VAWYXSNFSA-N
MW426.43 g/mol
LogP4.60
Rot. Bonds7

About (3-nitrophenyl)methyl (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate

(3-nitrophenyl)methyl (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate (PubChem CID 2398087) has the molecular formula C24H18N4O4 and a molecular weight of 426.43 g/mol. Its IUPAC name is (3-nitrophenyl)methyl (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
PubChem CID2398087
Molecular FormulaC24H18N4O4
Molecular Weight426.43 g/mol
Exact Mass426.13
IUPAC Name(3-nitrophenyl)methyl (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H18N4O4/c29-23(32-17-18-6-4-10-22(14-18)28(30)31)12-11-20-16-27(21-8-2-1-3-9-21)26-24(20)19-7-5-13-25-15-19/h1-16H,17H2/b12-11+
InChIKeyQSOQHNHQEUBQLS-VAWYXSNFSA-N
XLogP4.60
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 54.60
H-Bond Donors ≤ 50
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

(4-nitrophenyl)methyl 3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4293724
ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2175221
(E)-N-(3-nitrophenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 9411141
(E)-1-(3-hydroxyphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 9448234
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2477799
1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 2876111
(Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-phenylprop-2-enamide
CID 2423683
(E)-N-benzyl-N-(2-methoxyethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 46555018
N-[1-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 1420861
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
CID 3511805
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854158
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-pyridin-3-ylprop-2-enamide
CID 26592504

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of (3-nitrophenyl)methyl (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate (CID 2398087) is (3-nitrophenyl)methyl (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for (3-nitrophenyl)methyl (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for (3-nitrophenyl)methyl (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate?
The InChIKey is QSOQHNHQEUBQLS-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H18N4O4/c29-23(32-17-18-6-4-10-22(14-18)28(30)31)12-11-20-16-27(21-8-2-1-3-9-21)26-24(20)19-7-5-13-25-15-19/h1-16H,17H2/b12-11+.
What are the key properties of (3-nitrophenyl)methyl (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate?
(3-nitrophenyl)methyl (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate has a molecular weight of 426.43 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 2398087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).