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

C14H14N4O3 — CID 60736022

IUPAC(E)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESCc1[nH]ncc1CNC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O3/c1-10-12(9-16-17-10)8-15-14(19)7-6-11-4-2-3-5-13(11)18(20)21/h2-7,9H,8H2,1H3,(H,15,19)(H,16,17)/b7-6+
InChIKeyJPQFTAYRISECNY-VOTSOKGWSA-N
MW286.29 g/mol
LogP1.96
Rot. Bonds5

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

(E)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 60736022) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is (E)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide
PubChem CID60736022
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name(E)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESCc1[nH]ncc1CNC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O3/c1-10-12(9-16-17-10)8-15-14(19)7-6-11-4-2-3-5-13(11)18(20)21/h2-7,9H,8H2,1H3,(H,15,19)(H,16,17)/b7-6+
InChIKeyJPQFTAYRISECNY-VOTSOKGWSA-N
XLogP1.96
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 9104688
2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 115931065
(E)-3-(2-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 890933
N-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 72687855
(E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385811
(E)-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 115610170
(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide
CID 114618670
(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
CID 70513240
ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate
CID 76930238
3-(2-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 73424015
3-(2-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
CID 75127327
(E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide
CID 107319129

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide (CID 60736022) is (E)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide is Cc1[nH]ncc1CNC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is JPQFTAYRISECNY-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-10-12(9-16-17-10)8-15-14(19)7-6-11-4-2-3-5-13(11)18(20)21/h2-7,9H,8H2,1H3,(H,15,19)(H,16,17)/b7-6+.
What are the key properties of (E)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 286.29 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 60736022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).