2-[(1S)-2-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C20H25N3O3 — CID 97282823

IUPAC2-[(1S)-2-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCC(C)Cc1cc(C(=O)N2CCc3ccccc3[C@@H]2CC(=O)O)n(C)n1
InChIInChI=1S/C20H25N3O3/c1-13(2)10-15-11-18(22(3)21-15)20(26)23-9-8-14-6-4-5-7-16(14)17(23)12-19(24)25/h4-7,11,13,17H,8-10,12H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyUFINCDDGMYFHCK-KRWDZBQOSA-N
MW355.44 g/mol
LogP2.83
Rot. Bonds5

About 2-[(1S)-2-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[(1S)-2-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 97282823) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[(1S)-2-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-2-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID97282823
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-[(1S)-2-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCC(C)Cc1cc(C(=O)N2CCc3ccccc3[C@@H]2CC(=O)O)n(C)n1
InChIInChI=1S/C20H25N3O3/c1-13(2)10-15-11-18(22(3)21-15)20(26)23-9-8-14-6-4-5-7-16(14)17(23)12-19(24)25/h4-7,11,13,17H,8-10,12H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyUFINCDDGMYFHCK-KRWDZBQOSA-N
XLogP2.83
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347060
2-[(1R)-2-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 97277298
2-[(1R)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 97285133
[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110075360
(2S,4S)-4-amino-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56704892
(2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 99704618
[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 110141051
[(3S,4R)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 133138619
(5-methoxy-1,3-diphenylpyrazol-4-yl)-[1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 143069647
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
2-[2-(5-propylpyrazolidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 134081073
2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)acetamide
CID 95230355

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-2-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 97282823) is 2-[(1S)-2-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-2-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-2-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is CC(C)Cc1cc(C(=O)N2CCc3ccccc3[C@@H]2CC(=O)O)n(C)n1.
What is the InChIKey of 2-[(1S)-2-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is UFINCDDGMYFHCK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-13(2)10-15-11-18(22(3)21-15)20(26)23-9-8-14-6-4-5-7-16(14)17(23)12-19(24)25/h4-7,11,13,17H,8-10,12H2,1-3H3,(H,24,25)/t17-/m0/s1.
What are the key properties of 2-[(1S)-2-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[(1S)-2-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 355.44 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 97282823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).