1-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanimine

C24H19N3O2 — CID 94849417

IUPAC1-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanimine
SMILESCc1ccc(-n2nc(-c3ccccc3)cc2N=Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H19N3O2/c1-17-7-10-20(11-8-17)27-24(14-21(26-27)19-5-3-2-4-6-19)25-15-18-9-12-22-23(13-18)29-16-28-22/h2-15H,16H2,1H3
InChIKeyDIORQPQNXSBCIM-UHFFFAOYSA-N
MW381.44 g/mol
LogP5.33
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanimine

1-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanimine (PubChem CID 94849417) has the molecular formula C24H19N3O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanimine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanimine
PubChem CID94849417
Molecular FormulaC24H19N3O2
Molecular Weight381.44 g/mol
Exact Mass381.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanimine
SMILESCc1ccc(-n2nc(-c3ccccc3)cc2N=Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H19N3O2/c1-17-7-10-20(11-8-17)27-24(14-21(26-27)19-5-3-2-4-6-19)25-15-18-9-12-22-23(13-18)29-16-28-22/h2-15H,16H2,1H3
InChIKeyDIORQPQNXSBCIM-UHFFFAOYSA-N
XLogP5.33
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-anthracen-9-yl-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methanimine
CID 132814570
N-(1,3-diphenylpyrazol-5-yl)-1-[2-(trifluoromethyl)phenyl]methanimine
CID 126057753
[2-methoxy-4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-chlorobenzoate
CID 126029930
4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]benzonitrile
CID 4003600
4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile
CID 141141743
(Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-imine
CID 6017220
1-(1,3-benzodioxol-5-yl)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 1240408
N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 42741095
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-amine
CID 66891539
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-methyl-4-phenylquinazolin-2-amine
CID 75534449
4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzamide
CID 45273800
[3-[(E)-(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-tert-butylbenzoate
CID 25250622

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanimine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanimine (CID 94849417) is 1-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanimine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanimine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanimine is Cc1ccc(-n2nc(-c3ccccc3)cc2N=Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanimine?
The InChIKey is DIORQPQNXSBCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2/c1-17-7-10-20(11-8-17)27-24(14-21(26-27)19-5-3-2-4-6-19)25-15-18-9-12-22-23(13-18)29-16-28-22/h2-15H,16H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanimine?
1-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanimine has a molecular weight of 381.44 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanimine is sourced from PubChem (CID 94849417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).