(3S)-3-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline

C18H19ClN4 — CID 130205439

IUPAC(3S)-3-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCc1nc2cc([C@@H]3Cc4ccccc4CN3C)nn2c(Cl)c1C
InChIInChI=1S/C18H19ClN4/c1-11-12(2)20-17-9-15(21-23(17)18(11)19)16-8-13-6-4-5-7-14(13)10-22(16)3/h4-7,9,16H,8,10H2,1-3H3/t16-/m0/s1
InChIKeyHNWAIDWXUDWQHK-INIZCTEOSA-N
MW326.83 g/mol
LogP3.73
Rot. Bonds1

About (3S)-3-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline

(3S)-3-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 130205439) has the molecular formula C18H19ClN4 and a molecular weight of 326.83 g/mol. Its IUPAC name is (3S)-3-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(3S)-3-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID130205439
Molecular FormulaC18H19ClN4
Molecular Weight326.83 g/mol
Exact Mass326.13
IUPAC Name(3S)-3-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCc1nc2cc([C@@H]3Cc4ccccc4CN3C)nn2c(Cl)c1C
InChIInChI=1S/C18H19ClN4/c1-11-12(2)20-17-9-15(21-23(17)18(11)19)16-8-13-6-4-5-7-14(13)10-22(16)3/h4-7,9,16H,8,10H2,1-3H3/t16-/m0/s1
InChIKeyHNWAIDWXUDWQHK-INIZCTEOSA-N
XLogP3.73
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

2-(4-Chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine
CID 738354
1[2(3Fluorophenyl)5H,6H,7H,8Hpyrazolo[3,2b]quinazolin9yl]piperazine (Inh 6)
CID 1441765
PD-171729
CID 9800614
2-(7-chloro-5-phenyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine
CID 12612431
4-(3-(4-Chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)morpholine
CID 1950294
6-(4-Chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 1474423
N',N'-dimethyl-N-(2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)ethane-1,2-diamine
CID 1970320
3-(4-chlorophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 3266722
3-(4-Chlorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine
CID 753149
Pyrazolo[1,5-a]-1,3,5-triazine, 13-4
CID 42618210
Pyrazolo[1,5-a]-1,3,5-triazine, 13-5
CID 42618211
Pyrazolo[1,5-a]-1,3,5-triazine, 13-6
CID 42618212

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (3S)-3-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline (CID 130205439) is (3S)-3-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (3S)-3-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (3S)-3-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline is Cc1nc2cc([C@@H]3Cc4ccccc4CN3C)nn2c(Cl)c1C.
What is the InChIKey of (3S)-3-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is HNWAIDWXUDWQHK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19ClN4/c1-11-12(2)20-17-9-15(21-23(17)18(11)19)16-8-13-6-4-5-7-14(13)10-22(16)3/h4-7,9,16H,8,10H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-3-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline?
(3S)-3-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 326.83 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 130205439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).