N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-phenylaniline

C28H22N4 — CID 4605585

IUPACN-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-phenylaniline
SMILESC(=NN(c1ccccc1)c1ccccc1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H22N4/c1-5-13-23(14-6-1)28-24(22-31(30-28)25-15-7-2-8-16-25)21-29-32(26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-22H
InChIKeyCDEVQVNWRHOXEZ-UHFFFAOYSA-N
MW414.51 g/mol
LogP6.71
Rot. Bonds6

About N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-phenylaniline

N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-phenylaniline (PubChem CID 4605585) has the molecular formula C28H22N4 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-phenylaniline.

Molecular Properties

Compound NameN-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-phenylaniline
PubChem CID4605585
Molecular FormulaC28H22N4
Molecular Weight414.51 g/mol
Exact Mass414.18
IUPAC NameN-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-phenylaniline
SMILESC(=NN(c1ccccc1)c1ccccc1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H22N4/c1-5-13-23(14-6-1)28-24(22-31(30-28)25-15-7-2-8-16-25)21-29-32(26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-22H
InChIKeyCDEVQVNWRHOXEZ-UHFFFAOYSA-N
XLogP6.71
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline
CID 9023555
2-[(1,3-diphenylpyrazol-4-yl)methylideneamino]guanidine
CID 2346353
(E)-1-(1,3-diphenylpyrazol-4-yl)-N-pyridin-2-ylmethanimine
CID 21236357
3-(1,3-diphenylpyrazol-4-yl)prop-2-enal
CID 169460172
(NZ)-N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 5399521
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]quinolin-2-amine
CID 5213107
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]pyridin-2-amine
CID 84931945
2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]aniline
CID 4185428
triphenylsilyl N'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]carbamimidothioate
CID 46933831
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2360790
2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 3727889
1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6899908

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-phenylaniline?
The IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-phenylaniline (CID 4605585) is N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-phenylaniline.
What is the SMILES notation for N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-phenylaniline?
The canonical SMILES for N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-phenylaniline is C(=NN(c1ccccc1)c1ccccc1)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-phenylaniline?
The InChIKey is CDEVQVNWRHOXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4/c1-5-13-23(14-6-1)28-24(22-31(30-28)25-15-7-2-8-16-25)21-29-32(26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-22H.
What are the key properties of N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-phenylaniline?
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-phenylaniline has a molecular weight of 414.51 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-phenylaniline is sourced from PubChem (CID 4605585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).