N'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide

C33H26N6 — CID 135602467

IUPACN'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide
SMILESCc1ccc(N/C(=N\N=C\c2cn(-c3ccccc3)nc2-c2ccccc2)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C33H26N6/c1-24-16-19-28(20-17-24)35-33(31-21-18-25-10-8-9-15-30(25)36-31)37-34-22-27-23-39(29-13-6-3-7-14-29)38-32(27)26-11-4-2-5-12-26/h2-23H,1H3,(H,35,37)/b34-22+
InChIKeyUZUFYVSUFACFPO-PPOKSSTKSA-N
MW506.61 g/mol
LogP7.29
Rot. Bonds6

About N'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide

N'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide (PubChem CID 135602467) has the molecular formula C33H26N6 and a molecular weight of 506.61 g/mol. Its IUPAC name is N'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide
PubChem CID135602467
Molecular FormulaC33H26N6
Molecular Weight506.61 g/mol
Exact Mass506.22
IUPAC NameN'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide
SMILESCc1ccc(N/C(=N\N=C\c2cn(-c3ccccc3)nc2-c2ccccc2)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C33H26N6/c1-24-16-19-28(20-17-24)35-33(31-21-18-25-10-8-9-15-30(25)36-31)37-34-22-27-23-39(29-13-6-3-7-14-29)38-32(27)26-11-4-2-5-12-26/h2-23H,1H3,(H,35,37)/b34-22+
InChIKeyUZUFYVSUFACFPO-PPOKSSTKSA-N
XLogP7.29
TPSA67.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]quinoline-2-carboxamide
CID 3647905
N'-[[4-[[[(4-methylanilino)-quinolin-2-ylmethylidene]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide
CID 135521752
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]quinolin-2-amine
CID 5213107
2-[(1,3-diphenylpyrazol-4-yl)methylideneamino]guanidine
CID 2346353
1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6899908
N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,1-diphenylmethanimine
CID 2488828
N-[(E)-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-methylaniline
CID 21236227
1-(4-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 3827316
1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea
CID 156597868
4-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6872953
N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 1360492
N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 6896191

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide?
The IUPAC name of N'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide (CID 135602467) is N'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide.
What is the SMILES notation for N'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide?
The canonical SMILES for N'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide is Cc1ccc(N/C(=N\N=C\c2cn(-c3ccccc3)nc2-c2ccccc2)c2ccc3ccccc3n2)cc1.
What is the InChIKey of N'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide?
The InChIKey is UZUFYVSUFACFPO-PPOKSSTKSA-N. The full InChI is InChI=1S/C33H26N6/c1-24-16-19-28(20-17-24)35-33(31-21-18-25-10-8-9-15-30(25)36-31)37-34-22-27-23-39(29-13-6-3-7-14-29)38-32(27)26-11-4-2-5-12-26/h2-23H,1H3,(H,35,37)/b34-22+.
What are the key properties of N'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide?
N'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide has a molecular weight of 506.61 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide is sourced from PubChem (CID 135602467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).