4-[(3-chloro-2-methylphenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

C18H12ClF3N4O3 — CID 3393186

IUPAC4-[(3-chloro-2-methylphenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1c(Cl)cccc1/N=C/c1c(C(F)(F)F)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C18H12ClF3N4O3/c1-10-14(19)3-2-4-15(10)23-9-13-16(18(20,21)22)24-25(17(13)27)11-5-7-12(8-6-11)26(28)29/h2-9,24H,1H3/b23-9+
InChIKeyGWNZFPWDHQUYHC-NUGSKGIGSA-N
MW424.77 g/mol
LogP4.81
Rot. Bonds4

About 4-[(3-chloro-2-methylphenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

4-[(3-chloro-2-methylphenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 3393186) has the molecular formula C18H12ClF3N4O3 and a molecular weight of 424.77 g/mol. Its IUPAC name is 4-[(3-chloro-2-methylphenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3-chloro-2-methylphenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID3393186
Molecular FormulaC18H12ClF3N4O3
Molecular Weight424.77 g/mol
Exact Mass424.06
IUPAC Name4-[(3-chloro-2-methylphenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1c(Cl)cccc1/N=C/c1c(C(F)(F)F)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C18H12ClF3N4O3/c1-10-14(19)3-2-4-15(10)23-9-13-16(18(20,21)22)24-25(17(13)27)11-5-7-12(8-6-11)26(28)29/h2-9,24H,1H3/b23-9+
InChIKeyGWNZFPWDHQUYHC-NUGSKGIGSA-N
XLogP4.81
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.77
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-2-methylphenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(3-chloro-2-methylphenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 3393186) is 4-[(3-chloro-2-methylphenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(3-chloro-2-methylphenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(3-chloro-2-methylphenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is Cc1c(Cl)cccc1/N=C/c1c(C(F)(F)F)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 4-[(3-chloro-2-methylphenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is GWNZFPWDHQUYHC-NUGSKGIGSA-N. The full InChI is InChI=1S/C18H12ClF3N4O3/c1-10-14(19)3-2-4-15(10)23-9-13-16(18(20,21)22)24-25(17(13)27)11-5-7-12(8-6-11)26(28)29/h2-9,24H,1H3/b23-9+.
What are the key properties of 4-[(3-chloro-2-methylphenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-[(3-chloro-2-methylphenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 424.77 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-methylphenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 3393186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).