N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-1-(4-methoxyphenyl)pyrazole-4-carboxamide

C24H28N4O3 — CID 131971604

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-1-(4-methoxyphenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2cc(C(=O)NCCC(O)CN3CCc4ccccc4C3)cn2)cc1
InChIInChI=1S/C24H28N4O3/c1-31-23-8-6-21(7-9-23)28-16-20(14-26-28)24(30)25-12-10-22(29)17-27-13-11-18-4-2-3-5-19(18)15-27/h2-9,14,16,22,29H,10-13,15,17H2,1H3,(H,25,30)
InChIKeyXBPOHWOXAHATAS-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.42
Rot. Bonds8

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-1-(4-methoxyphenyl)pyrazole-4-carboxamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-1-(4-methoxyphenyl)pyrazole-4-carboxamide (PubChem CID 131971604) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-1-(4-methoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-1-(4-methoxyphenyl)pyrazole-4-carboxamide
PubChem CID131971604
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-1-(4-methoxyphenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2cc(C(=O)NCCC(O)CN3CCc4ccccc4C3)cn2)cc1
InChIInChI=1S/C24H28N4O3/c1-31-23-8-6-21(7-9-23)28-16-20(14-26-28)24(30)25-12-10-22(29)17-27-13-11-18-4-2-3-5-19(18)15-27/h2-9,14,16,22,29H,10-13,15,17H2,1H3,(H,25,30)
InChIKeyXBPOHWOXAHATAS-UHFFFAOYSA-N
XLogP2.42
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(difluoromethoxy)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]benzamide
CID 131975152
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-3-carboxamide
CID 131971608
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
CID 118934801
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-6-methyl-1,2-dihydropyridine-2-carboxamide
CID 118934805
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114767
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114766
2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
CID 118934914
N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-methoxyquinoline-3-carboxamide
CID 122183782
methyl 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 138663498
4-cyclohexyloxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 147948178
1-(4-chlorophenyl)-N-(3-hydroxy-4-methylpentyl)pyrazole-4-carboxamide
CID 111461412

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-1-(4-methoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-1-(4-methoxyphenyl)pyrazole-4-carboxamide (CID 131971604) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-1-(4-methoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-1-(4-methoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-1-(4-methoxyphenyl)pyrazole-4-carboxamide is COc1ccc(-n2cc(C(=O)NCCC(O)CN3CCc4ccccc4C3)cn2)cc1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-1-(4-methoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is XBPOHWOXAHATAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-31-23-8-6-21(7-9-23)28-16-20(14-26-28)24(30)25-12-10-22(29)17-27-13-11-18-4-2-3-5-19(18)15-27/h2-9,14,16,22,29H,10-13,15,17H2,1H3,(H,25,30).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-1-(4-methoxyphenyl)pyrazole-4-carboxamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-1-(4-methoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-1-(4-methoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 131971604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).