(E)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide

C15H15BrN4O3 — CID 19322983

IUPAC(E)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCCn1ncc(Br)c1CNC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN4O3/c1-2-19-14(13(16)9-18-19)10-17-15(21)7-6-11-4-3-5-12(8-11)20(22)23/h3-9H,2,10H2,1H3,(H,17,21)/b7-6+
InChIKeyAHYIVNRRACXECM-VOTSOKGWSA-N
MW379.21 g/mol
LogP2.90
Rot. Bonds6

About (E)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 19322983) has the molecular formula C15H15BrN4O3 and a molecular weight of 379.21 g/mol. Its IUPAC name is (E)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID19322983
Molecular FormulaC15H15BrN4O3
Molecular Weight379.21 g/mol
Exact Mass378.03
IUPAC Name(E)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCCn1ncc(Br)c1CNC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN4O3/c1-2-19-14(13(16)9-18-19)10-17-15(21)7-6-11-4-3-5-12(8-11)20(22)23/h3-9H,2,10H2,1H3,(H,17,21)/b7-6+
InChIKeyAHYIVNRRACXECM-VOTSOKGWSA-N
XLogP2.90
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 52.90
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)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 19540846
(E)-N-[(3-bromothiophen-2-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide
CID 78985779
(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
(E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide
CID 47439285
(E)-3-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 43008648
(E)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19338834
N-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 134007409
(E)-3-(3-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 7583236
(E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide
CID 2209794

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide (CID 19322983) is (E)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide is CCn1ncc(Br)c1CNC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is AHYIVNRRACXECM-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H15BrN4O3/c1-2-19-14(13(16)9-18-19)10-17-15(21)7-6-11-4-3-5-12(8-11)20(22)23/h3-9H,2,10H2,1H3,(H,17,21)/b7-6+.
What are the key properties of (E)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 379.21 g/mol, XLogP of 2.90, 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-ethylpyrazol-5-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 19322983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).