4-[(3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one

C18H15N5O5 — CID 137074209

IUPAC4-[(3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
SMILESCc1cccc(-n2[nH]c(C)c(/C=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2=O)c1
InChIInChI=1S/C18H15N5O5/c1-11-4-3-5-14(6-11)21-18(24)17(12(2)20-21)10-19-13-7-15(22(25)26)9-16(8-13)23(27)28/h3-10,20H,1-2H3/b19-10+
InChIKeyMYOQBCIMDFTSGU-VXLYETTFSA-N
MW381.35 g/mol
LogP3.35
Rot. Bonds5

About 4-[(3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one

4-[(3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one (PubChem CID 137074209) has the molecular formula C18H15N5O5 and a molecular weight of 381.35 g/mol. Its IUPAC name is 4-[(3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
PubChem CID137074209
Molecular FormulaC18H15N5O5
Molecular Weight381.35 g/mol
Exact Mass381.11
IUPAC Name4-[(3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
SMILESCc1cccc(-n2[nH]c(C)c(/C=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2=O)c1
InChIInChI=1S/C18H15N5O5/c1-11-4-3-5-14(6-11)21-18(24)17(12(2)20-21)10-19-13-7-15(22(25)26)9-16(8-13)23(27)28/h3-10,20H,1-2H3/b19-10+
InChIKeyMYOQBCIMDFTSGU-VXLYETTFSA-N
XLogP3.35
TPSA136.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one (CID 137074209) is 4-[(3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one is Cc1cccc(-n2[nH]c(C)c(/C=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2=O)c1.
What is the InChIKey of 4-[(3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is MYOQBCIMDFTSGU-VXLYETTFSA-N. The full InChI is InChI=1S/C18H15N5O5/c1-11-4-3-5-14(6-11)21-18(24)17(12(2)20-21)10-19-13-7-15(22(25)26)9-16(8-13)23(27)28/h3-10,20H,1-2H3/b19-10+.
What are the key properties of 4-[(3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one?
4-[(3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 381.35 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 137074209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).