2-(3-methylbutyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-1,3-dihydroisoindole-1-carbaldehyde

C24H27N3O2 — CID 174606935

IUPAC2-(3-methylbutyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-1,3-dihydroisoindole-1-carbaldehyde
SMILESCC(C)CCN1Cc2cc(OCc3cn[nH]c3-c3ccccc3)ccc2C1C=O
InChIInChI=1S/C24H27N3O2/c1-17(2)10-11-27-14-19-12-21(8-9-22(19)23(27)15-28)29-16-20-13-25-26-24(20)18-6-4-3-5-7-18/h3-9,12-13,15,17,23H,10-11,14,16H2,1-2H3,(H,25,26)
InChIKeyVLIAMWOIVZNTRS-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.76
Rot. Bonds8

About 2-(3-methylbutyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-1,3-dihydroisoindole-1-carbaldehyde

2-(3-methylbutyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174606935) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-(3-methylbutyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-(3-methylbutyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174606935
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name2-(3-methylbutyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-1,3-dihydroisoindole-1-carbaldehyde
SMILESCC(C)CCN1Cc2cc(OCc3cn[nH]c3-c3ccccc3)ccc2C1C=O
InChIInChI=1S/C24H27N3O2/c1-17(2)10-11-27-14-19-12-21(8-9-22(19)23(27)15-28)29-16-20-13-25-26-24(20)18-6-4-3-5-7-18/h3-9,12-13,15,17,23H,10-11,14,16H2,1-2H3,(H,25,26)
InChIKeyVLIAMWOIVZNTRS-UHFFFAOYSA-N
XLogP4.76
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174592079
5-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174606962
2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-1,3-dihydroisoindole-1-carbaldehyde
CID 174592138
5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one
CID 68722564
2-propyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
CID 68722195
2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
CID 68721768
2-(4,4,4-trifluorobutyl)-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
CID 87549497
(2S)-1-[4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 95274104
2-methyl-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 91665585
3-methylsulfinyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine
CID 115711581
5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethoxy]-2-(4-phenyl-1H-pyrazol-5-yl)phenol
CID 135774822
N-ethyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 167773541

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 2-(3-methylbutyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-1,3-dihydroisoindole-1-carbaldehyde (CID 174606935) is 2-(3-methylbutyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 2-(3-methylbutyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 2-(3-methylbutyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-1,3-dihydroisoindole-1-carbaldehyde is CC(C)CCN1Cc2cc(OCc3cn[nH]c3-c3ccccc3)ccc2C1C=O.
What is the InChIKey of 2-(3-methylbutyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is VLIAMWOIVZNTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-17(2)10-11-27-14-19-12-21(8-9-22(19)23(27)15-28)29-16-20-13-25-26-24(20)18-6-4-3-5-7-18/h3-9,12-13,15,17,23H,10-11,14,16H2,1-2H3,(H,25,26).
What are the key properties of 2-(3-methylbutyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-1,3-dihydroisoindole-1-carbaldehyde?
2-(3-methylbutyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 389.50 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174606935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).