N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline

C22H15ClN6O4 — CID 56930886

IUPACN-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2cn(-c3ccc(Cl)cc3)nc2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H15ClN6O4/c23-17-6-8-18(9-7-17)27-14-16(22(26-27)15-4-2-1-3-5-15)13-24-25-20-11-10-19(28(30)31)12-21(20)29(32)33/h1-14,25H/b24-13+
InChIKeyTZQFQNCRSMTMRI-ZMOGYAJESA-N
MW462.85 g/mol
LogP5.46
Rot. Bonds7

About N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline

N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline (PubChem CID 56930886) has the molecular formula C22H15ClN6O4 and a molecular weight of 462.85 g/mol. Its IUPAC name is N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
PubChem CID56930886
Molecular FormulaC22H15ClN6O4
Molecular Weight462.85 g/mol
Exact Mass462.08
IUPAC NameN-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2cn(-c3ccc(Cl)cc3)nc2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H15ClN6O4/c23-17-6-8-18(9-7-17)27-14-16(22(26-27)15-4-2-1-3-5-15)13-24-25-20-11-10-19(28(30)31)12-21(20)29(32)33/h1-14,25H/b24-13+
InChIKeyTZQFQNCRSMTMRI-ZMOGYAJESA-N
XLogP5.46
TPSA128.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.85
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline (CID 56930886) is N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C/c2cn(-c3ccc(Cl)cc3)nc2-c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is TZQFQNCRSMTMRI-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H15ClN6O4/c23-17-6-8-18(9-7-17)27-14-16(22(26-27)15-4-2-1-3-5-15)13-24-25-20-11-10-19(28(30)31)12-21(20)29(32)33/h1-14,25H/b24-13+.
What are the key properties of N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline?
N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 462.85 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 56930886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).