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

C19H14BrFN4O3 — CID 19287436

IUPAC(E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1nn(Cc2ccccc2F)cc1Br
InChIInChI=1S/C19H14BrFN4O3/c20-16-12-24(11-14-5-1-2-7-17(14)21)23-19(16)22-18(26)9-8-13-4-3-6-15(10-13)25(27)28/h1-10,12H,11H2,(H,22,23,26)/b9-8+
InChIKeyHTSYZNASALVKKW-CMDGGOBGSA-N
MW445.25 g/mol
LogP4.39
Rot. Bonds6

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

(E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 19287436) has the molecular formula C19H14BrFN4O3 and a molecular weight of 445.25 g/mol. Its IUPAC name is (E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID19287436
Molecular FormulaC19H14BrFN4O3
Molecular Weight445.25 g/mol
Exact Mass444.02
IUPAC Name(E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1nn(Cc2ccccc2F)cc1Br
InChIInChI=1S/C19H14BrFN4O3/c20-16-12-24(11-14-5-1-2-7-17(14)21)23-19(16)22-18(26)9-8-13-4-3-6-15(10-13)25(27)28/h1-10,12H,11H2,(H,22,23,26)/b9-8+
InChIKeyHTSYZNASALVKKW-CMDGGOBGSA-N
XLogP4.39
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.25
LogP ≤ 54.39
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

N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19287718
(E)-N-(2,6-difluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 51158974
(E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19397607
(E)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19346298
(E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
CID 19287715
N-(2-fluoro-5-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4632907
(E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19345240
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19335403
(Z)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-diphenylprop-2-enamide
CID 19287444
(E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 19395743
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 19287436) is (E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1nn(Cc2ccccc2F)cc1Br.
What is the InChIKey of (E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is HTSYZNASALVKKW-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H14BrFN4O3/c20-16-12-24(11-14-5-1-2-7-17(14)21)23-19(16)22-18(26)9-8-13-4-3-6-15(10-13)25(27)28/h1-10,12H,11H2,(H,22,23,26)/b9-8+.
What are the key properties of (E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 445.25 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 19287436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).