N-(5-methyl-2-phenylpyrazol-3-yl)-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine

C24H19N3O — CID 126078676

IUPACN-(5-methyl-2-phenylpyrazol-3-yl)-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine
SMILESCc1cc(N=Cc2c#ccc(OCc3ccccc3)c2)n(-c2ccccc2)n1
InChIInChI=1S/C24H19N3O/c1-19-15-24(27(26-19)22-12-6-3-7-13-22)25-17-21-11-8-14-23(16-21)28-18-20-9-4-2-5-10-20/h2-7,9-10,12-17H,18H2,1H3
InChIKeyROURYRGHKVLYND-UHFFFAOYSA-N
MW365.44 g/mol
LogP5.11
Rot. Bonds6

About N-(5-methyl-2-phenylpyrazol-3-yl)-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine

N-(5-methyl-2-phenylpyrazol-3-yl)-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine (PubChem CID 126078676) has the molecular formula C24H19N3O and a molecular weight of 365.44 g/mol. Its IUPAC name is N-(5-methyl-2-phenylpyrazol-3-yl)-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine.

Molecular Properties

Compound NameN-(5-methyl-2-phenylpyrazol-3-yl)-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine
PubChem CID126078676
Molecular FormulaC24H19N3O
Molecular Weight365.44 g/mol
Exact Mass365.15
IUPAC NameN-(5-methyl-2-phenylpyrazol-3-yl)-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine
SMILESCc1cc(N=Cc2c#ccc(OCc3ccccc3)c2)n(-c2ccccc2)n1
InChIInChI=1S/C24H19N3O/c1-19-15-24(27(26-19)22-12-6-3-7-13-22)25-17-21-11-8-14-23(16-21)28-18-20-9-4-2-5-10-20/h2-7,9-10,12-17H,18H2,1H3
InChIKeyROURYRGHKVLYND-UHFFFAOYSA-N
XLogP5.11
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.44
LogP ≤ 55.11
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-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine
CID 126075969
1-[3-methoxy-4-[(3-methylphenyl)methoxy]cyclohexa-1,3-dien-5-yn-1-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)methanimine
CID 126032529
3,5-dimethyl-1-[4-[(4-phenylphenoxy)methyl]phenyl]pyrazole
CID 8003571
5-isocyanato-3-methyl-1-phenylpyrazole
CID 82076309
ethyl 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxylate
CID 134396871
(E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-phenylmethoxymethanimine
CID 46567036
2-phenylmethoxycyclohexa-1,3-dien-5-yne
CID 142405796
N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5450583
(5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate
CID 175140326
3-methyl-5-[(2-methylpropan-2-yl)oxy]-1-phenylpyrazole
CID 59067540
6-[(3-chlorophenyl)methoxy]-3,4-dimethyl-1-phenylpyrazolo[5,4-b]pyridine
CID 50793866
4-(2,6-dimethyl-4-phenylmethoxyphenyl)benzaldehyde
CID 101137305

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-2-phenylpyrazol-3-yl)-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine?
The IUPAC name of N-(5-methyl-2-phenylpyrazol-3-yl)-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine (CID 126078676) is N-(5-methyl-2-phenylpyrazol-3-yl)-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine.
What is the SMILES notation for N-(5-methyl-2-phenylpyrazol-3-yl)-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine?
The canonical SMILES for N-(5-methyl-2-phenylpyrazol-3-yl)-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine is Cc1cc(N=Cc2c#ccc(OCc3ccccc3)c2)n(-c2ccccc2)n1.
What is the InChIKey of N-(5-methyl-2-phenylpyrazol-3-yl)-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine?
The InChIKey is ROURYRGHKVLYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O/c1-19-15-24(27(26-19)22-12-6-3-7-13-22)25-17-21-11-8-14-23(16-21)28-18-20-9-4-2-5-10-20/h2-7,9-10,12-17H,18H2,1H3.
What are the key properties of N-(5-methyl-2-phenylpyrazol-3-yl)-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine?
N-(5-methyl-2-phenylpyrazol-3-yl)-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine has a molecular weight of 365.44 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-2-phenylpyrazol-3-yl)-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine is sourced from PubChem (CID 126078676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).