N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine

C30H23N3O — CID 126075969

IUPACN-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine
SMILESCc1ccc(-c2cc(N=Cc3c#ccc(OCc4ccccc4)c3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C30H23N3O/c1-23-15-17-26(18-16-23)29-20-30(33(32-29)27-12-6-3-7-13-27)31-21-25-11-8-14-28(19-25)34-22-24-9-4-2-5-10-24/h2-7,9-10,12-21H,22H2,1H3
InChIKeyLSQBZXNVWPODMR-UHFFFAOYSA-N
MW441.53 g/mol
LogP6.78
Rot. Bonds7

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

N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine (PubChem CID 126075969) has the molecular formula C30H23N3O and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine.

Molecular Properties

Compound NameN-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine
PubChem CID126075969
Molecular FormulaC30H23N3O
Molecular Weight441.53 g/mol
Exact Mass441.18
IUPAC NameN-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine
SMILESCc1ccc(-c2cc(N=Cc3c#ccc(OCc4ccccc4)c3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C30H23N3O/c1-23-15-17-26(18-16-23)29-20-30(33(32-29)27-12-6-3-7-13-27)31-21-25-11-8-14-28(19-25)34-22-24-9-4-2-5-10-24/h2-7,9-10,12-21H,22H2,1H3
InChIKeyLSQBZXNVWPODMR-UHFFFAOYSA-N
XLogP6.78
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methyl-2-phenylpyrazol-3-yl)-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine
CID 126078676
1-anthracen-9-yl-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methanimine
CID 132814570
1-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanimine
CID 94849417
N-(1,3-diphenylpyrazol-5-yl)-1-[2-(trifluoromethyl)phenyl]methanimine
CID 126057753
diethyl 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]propanedioate
CID 123869250
4-[3-[4-[[3-[[4-[5-[4-(dimethylamino)phenyl]-1-phenylpyrazol-3-yl]phenoxy]methyl]phenyl]methoxy]phenyl]-1-phenylpyrazol-5-yl]-N,N-dimethylaniline
CID 42645166
[2-methoxy-4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-chlorobenzoate
CID 126029930
N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5450583
(5Z)-3-benzyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6192467
3,5-dimethyl-1-[4-[(4-phenylphenoxy)methyl]phenyl]pyrazole
CID 8003571
4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]benzonitrile
CID 4003600
2-[5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 4700064

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine?
The IUPAC name of N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine (CID 126075969) is N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine.
What is the SMILES notation for N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine?
The canonical SMILES for N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine is Cc1ccc(-c2cc(N=Cc3c#ccc(OCc4ccccc4)c3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine?
The InChIKey is LSQBZXNVWPODMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O/c1-23-15-17-26(18-16-23)29-20-30(33(32-29)27-12-6-3-7-13-27)31-21-25-11-8-14-28(19-25)34-22-24-9-4-2-5-10-24/h2-7,9-10,12-21H,22H2,1H3.
What are the key properties of N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine?
N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine has a molecular weight of 441.53 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine is sourced from PubChem (CID 126075969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).