(E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide

C19H14Cl2N4O3 — CID 19345240

IUPAC(E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C19H14Cl2N4O3/c20-15-6-5-14(17(21)11-15)12-24-9-8-18(23-24)22-19(26)7-4-13-2-1-3-16(10-13)25(27)28/h1-11H,12H2,(H,22,23,26)/b7-4+
InChIKeyQNECKRKJHQSDID-QPJJXVBHSA-N
MW417.25 g/mol
LogP4.80
Rot. Bonds6

About (E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 19345240) has the molecular formula C19H14Cl2N4O3 and a molecular weight of 417.25 g/mol. Its IUPAC name is (E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID19345240
Molecular FormulaC19H14Cl2N4O3
Molecular Weight417.25 g/mol
Exact Mass416.04
IUPAC Name(E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C19H14Cl2N4O3/c20-15-6-5-14(17(21)11-15)12-24-9-8-18(23-24)22-19(26)7-4-13-2-1-3-16(10-13)25(27)28/h1-11H,12H2,(H,22,23,26)/b7-4+
InChIKeyQNECKRKJHQSDID-QPJJXVBHSA-N
XLogP4.80
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 54.80
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

(E)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19337108
(E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19345301
(E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19397607
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19335403
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19345252
(E)-N-(5-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 884286
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 881540
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196
2,3-dichloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19347045

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 19345240) is (E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of (E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is QNECKRKJHQSDID-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H14Cl2N4O3/c20-15-6-5-14(17(21)11-15)12-24-9-8-18(23-24)22-19(26)7-4-13-2-1-3-16(10-13)25(27)28/h1-11H,12H2,(H,22,23,26)/b7-4+.
What are the key properties of (E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 417.25 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 19345240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).