(3S)-3-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C17H19ClN4O — CID 124623973

IUPAC(3S)-3-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCn1cc(N2CC[C@H](N3CCc4cc(Cl)ccc4C3)C2=O)cn1
InChIInChI=1S/C17H19ClN4O/c1-20-11-15(9-19-20)22-7-5-16(17(22)23)21-6-4-12-8-14(18)3-2-13(12)10-21/h2-3,8-9,11,16H,4-7,10H2,1H3/t16-/m0/s1
InChIKeyOTICDWJCCPSJLA-INIZCTEOSA-N
MW330.82 g/mol
LogP2.24
Rot. Bonds2

About (3S)-3-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one

(3S)-3-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 124623973) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is (3S)-3-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID124623973
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name(3S)-3-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCn1cc(N2CC[C@H](N3CCc4cc(Cl)ccc4C3)C2=O)cn1
InChIInChI=1S/C17H19ClN4O/c1-20-11-15(9-19-20)22-7-5-16(17(22)23)21-6-4-12-8-14(18)3-2-13(12)10-21/h2-3,8-9,11,16H,4-7,10H2,1H3/t16-/m0/s1
InChIKeyOTICDWJCCPSJLA-INIZCTEOSA-N
XLogP2.24
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one with MolForge

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Related Compounds

(3S)-3-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 99820800
3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 126769234
3-(5-bromo-4-methyl-3,6-dihydro-2H-pyridin-1-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 122139738
3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 126777765
(3R)-3-(6-methyl-2,3-dihydroindol-1-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 98565429
7-[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 126812722
N-[4-chloro-2-[[(3S)-1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]amino]phenyl]acetamide
CID 124609460
(3S)-3-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 97101427
(3R)-3-(4-cyclopropylsulfonylpiperazin-1-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 97344654
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 111543883
(3R)-1-(1-methylpyrazol-4-yl)-3-(4-pyridin-4-ylpiperazin-1-yl)piperidin-2-one
CID 97075628
1-(1-methylpyrazol-4-yl)-3-phenylpyrrolidin-2-one
CID 175939798

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 124623973) is (3S)-3-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one is Cn1cc(N2CC[C@H](N3CCc4cc(Cl)ccc4C3)C2=O)cn1.
What is the InChIKey of (3S)-3-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is OTICDWJCCPSJLA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-20-11-15(9-19-20)22-7-5-16(17(22)23)21-6-4-12-8-14(18)3-2-13(12)10-21/h2-3,8-9,11,16H,4-7,10H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-3-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
(3S)-3-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 330.82 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 124623973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).