(E)-3-(3-nitrophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]prop-2-enamide

C20H18N4O3 — CID 134000558

IUPAC(E)-3-(3-nitrophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H18N4O3/c25-20(10-9-16-5-4-8-19(13-16)24(26)27)21-12-11-17-14-22-23(15-17)18-6-2-1-3-7-18/h1-10,13-15H,11-12H2,(H,21,25)/b10-9+
InChIKeyWIUPRTDGTMVAHW-MDZDMXLPSA-N
MW362.39 g/mol
LogP3.15
Rot. Bonds7

About (E)-3-(3-nitrophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]prop-2-enamide

(E)-3-(3-nitrophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]prop-2-enamide (PubChem CID 134000558) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]prop-2-enamide
PubChem CID134000558
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name(E)-3-(3-nitrophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H18N4O3/c25-20(10-9-16-5-4-8-19(13-16)24(26)27)21-12-11-17-14-22-23(15-17)18-6-2-1-3-7-18/h1-10,13-15H,11-12H2,(H,21,25)/b10-9+
InChIKeyWIUPRTDGTMVAHW-MDZDMXLPSA-N
XLogP3.15
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(4-fluorophenyl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2287879
(E)-N-(3-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9070905
2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 16613767
(E)-3-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 26594345
5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-pyrrolidin-1-ylbenzamide
CID 55517730
(E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2281810
N-(3,3-diphenylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3521340
3-nitro-N'-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]benzohydrazide
CID 8867207
(E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 19395743
2-(4-methylpiperidin-1-yl)-5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 134000473
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739
(E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide
CID 115979788

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]prop-2-enamide (CID 134000558) is (E)-3-(3-nitrophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCc1cnn(-c2ccccc2)c1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]prop-2-enamide?
The InChIKey is WIUPRTDGTMVAHW-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H18N4O3/c25-20(10-9-16-5-4-8-19(13-16)24(26)27)21-12-11-17-14-22-23(15-17)18-6-2-1-3-7-18/h1-10,13-15H,11-12H2,(H,21,25)/b10-9+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]prop-2-enamide has a molecular weight of 362.39 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 134000558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).