(E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide

C19H16N4O3 — CID 19395743

IUPAC(E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C19H16N4O3/c24-19(10-9-15-7-4-8-18(11-15)23(25)26)21-17-12-20-22(14-17)13-16-5-2-1-3-6-16/h1-12,14H,13H2,(H,21,24)/b10-9+
InChIKeyREHPDLSAQLGVFA-MDZDMXLPSA-N
MW348.36 g/mol
LogP3.49
Rot. Bonds6

About (E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide

(E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 19395743) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is (E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID19395743
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name(E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C19H16N4O3/c24-19(10-9-15-7-4-8-18(11-15)23(25)26)21-17-12-20-22(14-17)13-16-5-2-1-3-6-16/h1-12,14H,13H2,(H,21,24)/b10-9+
InChIKeyREHPDLSAQLGVFA-MDZDMXLPSA-N
XLogP3.49
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.49
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-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
4-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate
CID 7353542
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
(E)-3-(3-nitrophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]prop-2-enamide
CID 134000558
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
N-(2-benzylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4812357
(E)-N-(3-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9070905

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide (CID 19395743) is (E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cnn(Cc2ccccc2)c1.
What is the InChIKey of (E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is REHPDLSAQLGVFA-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H16N4O3/c24-19(10-9-15-7-4-8-18(11-15)23(25)26)21-17-12-20-22(14-17)13-16-5-2-1-3-6-16/h1-12,14H,13H2,(H,21,24)/b10-9+.
What are the key properties of (E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 348.36 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 19395743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).