(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide

C19H12ClN5O3 — CID 17380878

IUPAC(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cn[nH]c1-c1ccc(Cl)cc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H12ClN5O3/c20-15-7-5-12(6-8-15)18-14(11-22-24-18)9-13(10-21)19(26)23-16-3-1-2-4-17(16)25(27)28/h1-9,11H,(H,22,24)(H,23,26)/b13-9+
InChIKeyOPUXUKUEGWAYNO-UKTHLTGXSA-N
MW393.79 g/mol
LogP4.18
Rot. Bonds5

About (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide

(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide (PubChem CID 17380878) has the molecular formula C19H12ClN5O3 and a molecular weight of 393.79 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
PubChem CID17380878
Molecular FormulaC19H12ClN5O3
Molecular Weight393.79 g/mol
Exact Mass393.06
IUPAC Name(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cn[nH]c1-c1ccc(Cl)cc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H12ClN5O3/c20-15-7-5-12(6-8-15)18-14(11-22-24-18)9-13(10-21)19(26)23-16-3-1-2-4-17(16)25(27)28/h1-9,11H,(H,22,24)(H,23,26)/b13-9+
InChIKeyOPUXUKUEGWAYNO-UKTHLTGXSA-N
XLogP4.18
TPSA124.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.79
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 6132282
N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 51570841
(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17279423
(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 40559339
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17368978
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6088645
3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 4284285
(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 17373579
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17368997
(E)-N-(1,3-benzodioxol-5-yl)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 17265587
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
CID 20834810
(Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108860649

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide (CID 17380878) is (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide is N#C/C(=C\c1cn[nH]c1-c1ccc(Cl)cc1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The InChIKey is OPUXUKUEGWAYNO-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H12ClN5O3/c20-15-7-5-12(6-8-15)18-14(11-22-24-18)9-13(10-21)19(26)23-16-3-1-2-4-17(16)25(27)28/h1-9,11H,(H,22,24)(H,23,26)/b13-9+.
What are the key properties of (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide has a molecular weight of 393.79 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17380878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).