(5-methoxy-1,3-diphenylpyrazol-4-yl)-[1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C30H31N3O2 — CID 143069647

IUPAC(5-methoxy-1,3-diphenylpyrazol-4-yl)-[1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1c(C(=O)N2CCc3ccccc3C2CC(C)C)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C30H31N3O2/c1-21(2)20-26-25-17-11-10-12-22(25)18-19-32(26)29(34)27-28(23-13-6-4-7-14-23)31-33(30(27)35-3)24-15-8-5-9-16-24/h4-17,21,26H,18-20H2,1-3H3
InChIKeyAGQYOFUELGVDDU-UHFFFAOYSA-N
MW465.60 g/mol
LogP6.33
Rot. Bonds6

About (5-methoxy-1,3-diphenylpyrazol-4-yl)-[1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(5-methoxy-1,3-diphenylpyrazol-4-yl)-[1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 143069647) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is (5-methoxy-1,3-diphenylpyrazol-4-yl)-[1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(5-methoxy-1,3-diphenylpyrazol-4-yl)-[1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID143069647
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Name(5-methoxy-1,3-diphenylpyrazol-4-yl)-[1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1c(C(=O)N2CCc3ccccc3C2CC(C)C)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C30H31N3O2/c1-21(2)20-26-25-17-11-10-12-22(25)18-19-32(26)29(34)27-28(23-13-6-4-7-14-23)31-33(30(27)35-3)24-15-8-5-9-16-24/h4-17,21,26H,18-20H2,1-3H3
InChIKeyAGQYOFUELGVDDU-UHFFFAOYSA-N
XLogP6.33
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1,3-diphenyl-5-propylpyrazol-4-yl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 143069713
2-[(1S)-2-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 97282823
(1S)-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 129266150
5-methyl-1,3-diphenylpyrazole-4-carboxylic acid
CID 673680
[6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
CID 110357541
5-methyl-1,3-diphenyl-N-(2-piperidin-1-ylethyl)pyrazole-4-carboxamide
CID 4016241
5-chloro-1-(4-methoxyphenyl)-3-phenylpyrazole-4-carboxylic acid
CID 82364034
6-hydroxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 68884922
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 92819883
methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate
CID 97027147
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone
CID 99822666
(4-methoxyphenyl)-(1,3,5-triphenylpyrazol-4-yl)methanone
CID 10884492

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1,3-diphenylpyrazol-4-yl)-[1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (5-methoxy-1,3-diphenylpyrazol-4-yl)-[1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 143069647) is (5-methoxy-1,3-diphenylpyrazol-4-yl)-[1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (5-methoxy-1,3-diphenylpyrazol-4-yl)-[1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (5-methoxy-1,3-diphenylpyrazol-4-yl)-[1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1c(C(=O)N2CCc3ccccc3C2CC(C)C)c(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of (5-methoxy-1,3-diphenylpyrazol-4-yl)-[1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is AGQYOFUELGVDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-21(2)20-26-25-17-11-10-12-22(25)18-19-32(26)29(34)27-28(23-13-6-4-7-14-23)31-33(30(27)35-3)24-15-8-5-9-16-24/h4-17,21,26H,18-20H2,1-3H3.
What are the key properties of (5-methoxy-1,3-diphenylpyrazol-4-yl)-[1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(5-methoxy-1,3-diphenylpyrazol-4-yl)-[1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 465.60 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-1,3-diphenylpyrazol-4-yl)-[1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 143069647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).