2-[2-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide

C19H16N4O5 — CID 18807343

IUPAC2-[2-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide
SMILESCC1=NNC(=O)/C1=C\c1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C19H16N4O5/c1-12-16(19(25)22-21-12)10-13-9-15(23(26)27)7-8-17(13)28-11-18(24)20-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,20,24)(H,22,25)/b16-10-
InChIKeyBNKWXDQICONHBY-YBEGLDIGSA-N
MW380.36 g/mol
LogP2.50
Rot. Bonds6

About 2-[2-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide

2-[2-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide (PubChem CID 18807343) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is 2-[2-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide
PubChem CID18807343
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC Name2-[2-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide
SMILESCC1=NNC(=O)/C1=C\c1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C19H16N4O5/c1-12-16(19(25)22-21-12)10-13-9-15(23(26)27)7-8-17(13)28-11-18(24)20-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,20,24)(H,22,25)/b16-10-
InChIKeyBNKWXDQICONHBY-YBEGLDIGSA-N
XLogP2.50
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'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

2-(2-methyl-4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 19237183
2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126050456
3-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoic acid
CID 53264010
2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
CID 4032892
2-[2-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide
CID 135413356
2-[2-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenoxy]-N-phenylacetamide
CID 4710679
4-[[2-(2-formyl-4-nitrophenoxy)acetyl]amino]-N-methylbenzamide
CID 27972767
2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
CID 126323045
2-[2-[2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide
CID 135413357
2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide
CID 4710680
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
2-[2-bromo-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126065147

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide (CID 18807343) is 2-[2-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide is CC1=NNC(=O)/C1=C\c1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide?
The InChIKey is BNKWXDQICONHBY-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H16N4O5/c1-12-16(19(25)22-21-12)10-13-9-15(23(26)27)7-8-17(13)28-11-18(24)20-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,20,24)(H,22,25)/b16-10-.
What are the key properties of 2-[2-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide?
2-[2-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide has a molecular weight of 380.36 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide is sourced from PubChem (CID 18807343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).