N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1H-pyrazol-5-yl)benzamide

C22H24N4O2 — CID 76903066

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1H-pyrazol-5-yl)benzamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C22H24N4O2/c27-20(15-26-11-9-16-4-1-2-5-19(16)14-26)13-23-22(28)18-7-3-6-17(12-18)21-8-10-24-25-21/h1-8,10,12,20,27H,9,11,13-15H2,(H,23,28)(H,24,25)
InChIKeyBKPPPSJTGGVTON-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.23
Rot. Bonds6

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1H-pyrazol-5-yl)benzamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1H-pyrazol-5-yl)benzamide (PubChem CID 76903066) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1H-pyrazol-5-yl)benzamide
PubChem CID76903066
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1H-pyrazol-5-yl)benzamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C22H24N4O2/c27-20(15-26-11-9-16-4-1-2-5-19(16)14-26)13-23-22(28)18-7-3-6-17(12-18)21-8-10-24-25-21/h1-8,10,12,20,27H,9,11,13-15H2,(H,23,28)(H,24,25)
InChIKeyBKPPPSJTGGVTON-UHFFFAOYSA-N
XLogP2.23
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-aminoethyl)-9-(1H-pyrazol-5-yl)benzo[h]isoquinolin-1(2H)-one
CID 15982356
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-3-yl)phenyl]ethane-1,2-dione
CID 24995074
6-(3-aminopropyl)-9-(1H-pyrazol-5-yl)benzo[h]isoquinolin-1(2H)-one
CID 44443521
2-[4-(1H-pyrazol-3-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-one
CID 121231397
4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methylphthalazin-1-one
CID 44522118
N-methyl-7-[[3-(1H-pyrazol-5-yl)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 162671709
1-((R)-4-Benzoyl-2-methyl-piperazin-1-yl)-2-[2-methyl-4-(1H-pyrazol-3-yl)-phenyl]-ethane-1,2-dione
CID 24994766
N-(2-hydroxyethyl)-3-(5-(4-(4-methylpiperazin-1-yl)phenyl)-1H-pyrazol-3-yl)benzamide
CID 53325494
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide
CID 56600345
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1H-pyrazol-5-yl)benzoyl]amino]methyl]benzamide
CID 68011402
N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-2-(3-(1-methyl-1H-pyrazol-5-yl)phenyl)acetamide
CID 90241691
N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-3-(1-methyl-1H-pyrazol-5-yl)benzamide
CID 90242156

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1H-pyrazol-5-yl)benzamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1H-pyrazol-5-yl)benzamide (CID 76903066) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1H-pyrazol-5-yl)benzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1H-pyrazol-5-yl)benzamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1H-pyrazol-5-yl)benzamide is O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccn[nH]2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1H-pyrazol-5-yl)benzamide?
The InChIKey is BKPPPSJTGGVTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c27-20(15-26-11-9-16-4-1-2-5-19(16)14-26)13-23-22(28)18-7-3-6-17(12-18)21-8-10-24-25-21/h1-8,10,12,20,27H,9,11,13-15H2,(H,23,28)(H,24,25).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1H-pyrazol-5-yl)benzamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1H-pyrazol-5-yl)benzamide has a molecular weight of 376.46 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 76903066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).