(1,3-diphenyl-5-propylpyrazol-4-yl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C31H33N3O — CID 143069713

IUPAC(1,3-diphenyl-5-propylpyrazol-4-yl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCCc1c(C(=O)N2CCc3ccccc3C2C(C)C)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C31H33N3O/c1-4-13-27-28(31(35)33-21-20-23-14-11-12-19-26(23)30(33)22(2)3)29(24-15-7-5-8-16-24)32-34(27)25-17-9-6-10-18-25/h5-12,14-19,22,30H,4,13,20-21H2,1-3H3
InChIKeyCKSXZDATMGMZEA-UHFFFAOYSA-N
MW463.63 g/mol
LogP6.89
Rot. Bonds6

About (1,3-diphenyl-5-propylpyrazol-4-yl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(1,3-diphenyl-5-propylpyrazol-4-yl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 143069713) has the molecular formula C31H33N3O and a molecular weight of 463.63 g/mol. Its IUPAC name is (1,3-diphenyl-5-propylpyrazol-4-yl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(1,3-diphenyl-5-propylpyrazol-4-yl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID143069713
Molecular FormulaC31H33N3O
Molecular Weight463.63 g/mol
Exact Mass463.26
IUPAC Name(1,3-diphenyl-5-propylpyrazol-4-yl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCCc1c(C(=O)N2CCc3ccccc3C2C(C)C)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C31H33N3O/c1-4-13-27-28(31(35)33-21-20-23-14-11-12-19-26(23)30(33)22(2)3)29(24-15-7-5-8-16-24)32-34(27)25-17-9-6-10-18-25/h5-12,14-19,22,30H,4,13,20-21H2,1-3H3
InChIKeyCKSXZDATMGMZEA-UHFFFAOYSA-N
XLogP6.89
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-methoxy-1,3-diphenylpyrazol-4-yl)-[1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 143069647
ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10106025
1,3-diphenyl-N-[(1S)-1-phenylpropyl]-5-propylpyrazole-4-carboxamide
CID 143069487
1-(4-methoxyphenyl)-3-(4-phenylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3844950
(3-methylphenyl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110288878
[(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 92770749
3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110628080
[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 92818859
[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 92818858
N-[3-oxo-3-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 110354331
1-(4-chlorophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid
CID 3796958
N,N-dimethyl-4-(1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 110288886

Frequently Asked Questions

What is the IUPAC name of (1,3-diphenyl-5-propylpyrazol-4-yl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (1,3-diphenyl-5-propylpyrazol-4-yl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 143069713) is (1,3-diphenyl-5-propylpyrazol-4-yl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (1,3-diphenyl-5-propylpyrazol-4-yl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (1,3-diphenyl-5-propylpyrazol-4-yl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CCCc1c(C(=O)N2CCc3ccccc3C2C(C)C)c(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of (1,3-diphenyl-5-propylpyrazol-4-yl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is CKSXZDATMGMZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O/c1-4-13-27-28(31(35)33-21-20-23-14-11-12-19-26(23)30(33)22(2)3)29(24-15-7-5-8-16-24)32-34(27)25-17-9-6-10-18-25/h5-12,14-19,22,30H,4,13,20-21H2,1-3H3.
What are the key properties of (1,3-diphenyl-5-propylpyrazol-4-yl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(1,3-diphenyl-5-propylpyrazol-4-yl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 463.63 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diphenyl-5-propylpyrazol-4-yl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 143069713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).