4-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one

C20H18N4O4 — CID 2928630

IUPAC4-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C=N/C2CC2)cc1
InChIInChI=1S/C20H18N4O4/c1-28-17-10-2-13(3-11-17)19-18(12-21-14-4-5-14)20(25)23(22-19)15-6-8-16(9-7-15)24(26)27/h2-3,6-12,14,22H,4-5H2,1H3/b21-12+
InChIKeyHIUSULAJRXQMJN-CIAFOILYSA-N
MW378.39 g/mol
LogP3.33
Rot. Bonds6

About 4-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one

4-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one (PubChem CID 2928630) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 4-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
PubChem CID2928630
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name4-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C=N/C2CC2)cc1
InChIInChI=1S/C20H18N4O4/c1-28-17-10-2-13(3-11-17)19-18(12-21-14-4-5-14)20(25)23(22-19)15-6-8-16(9-7-15)24(26)27/h2-3,6-12,14,22H,4-5H2,1H3/b21-12+
InChIKeyHIUSULAJRXQMJN-CIAFOILYSA-N
XLogP3.33
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-1H-pyrazol-3-one
CID 136904836
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(oxolan-2-ylmethyliminomethyl)-1H-pyrazol-3-one
CID 2909836
4-[(4-fluorophenyl)methyliminomethyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 2909760
4-(N-cyclopentyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135728700
4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 136742483
2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524828
4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135728896
4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 4873257
4-(2,3-dihydro-1H-inden-2-yliminomethyl)-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
CID 135747434
5-(4-methoxyphenyl)-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 137025198
5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 137025218
N-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
CID 135728787

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one (CID 2928630) is 4-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C=N/C2CC2)cc1.
What is the InChIKey of 4-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The InChIKey is HIUSULAJRXQMJN-CIAFOILYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-28-17-10-2-13(3-11-17)19-18(12-21-14-4-5-14)20(25)23(22-19)15-6-8-16(9-7-15)24(26)27/h2-3,6-12,14,22H,4-5H2,1H3/b21-12+.
What are the key properties of 4-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one?
4-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one has a molecular weight of 378.39 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 2928630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).