(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-8-(5-methyl-1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C21H19ClN6O — CID 66875840

IUPAC(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-8-(5-methyl-1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1[nH]ncc1-c1cccc2c1C(C)N(C(=O)c1cc3ncc(Cl)cn3n1)CC2
InChIInChI=1S/C21H19ClN6O/c1-12-17(10-24-25-12)16-5-3-4-14-6-7-27(13(2)20(14)16)21(29)18-8-19-23-9-15(22)11-28(19)26-18/h3-5,8-11,13H,6-7H2,1-2H3,(H,24,25)
InChIKeyHMJAPMVMJIDGIB-UHFFFAOYSA-N
MW406.88 g/mol
LogP3.84
Rot. Bonds2

About (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-8-(5-methyl-1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-8-(5-methyl-1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 66875840) has the molecular formula C21H19ClN6O and a molecular weight of 406.88 g/mol. Its IUPAC name is (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-8-(5-methyl-1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-8-(5-methyl-1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID66875840
Molecular FormulaC21H19ClN6O
Molecular Weight406.88 g/mol
Exact Mass406.13
IUPAC Name(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-8-(5-methyl-1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1[nH]ncc1-c1cccc2c1C(C)N(C(=O)c1cc3ncc(Cl)cn3n1)CC2
InChIInChI=1S/C21H19ClN6O/c1-12-17(10-24-25-12)16-5-3-4-14-6-7-27(13(2)20(14)16)21(29)18-8-19-23-9-15(22)11-28(19)26-18/h3-5,8-11,13H,6-7H2,1-2H3,(H,24,25)
InChIKeyHMJAPMVMJIDGIB-UHFFFAOYSA-N
XLogP3.84
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-8-(5-methyl-1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Related Compounds

(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[8-(diethylamino)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 66875859
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 58416367
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(1-methyl-3,4-dihydro-1H-2,6-naphthyridin-2-yl)methanone
CID 24810367
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58416346
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24810413
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(2,3-difluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 59663077
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 66876705
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(1,8-dimethyl-3,4-dihydrocinnolin-2-yl)methanone
CID 66846297
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[7-(furan-3-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 66875846
(3-bromo-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 24897014
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24810834
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(1-ethyl-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24810470

Frequently Asked Questions

What is the IUPAC name of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-8-(5-methyl-1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-8-(5-methyl-1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 66875840) is (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-8-(5-methyl-1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-8-(5-methyl-1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-8-(5-methyl-1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is Cc1[nH]ncc1-c1cccc2c1C(C)N(C(=O)c1cc3ncc(Cl)cn3n1)CC2.
What is the InChIKey of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-8-(5-methyl-1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is HMJAPMVMJIDGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O/c1-12-17(10-24-25-12)16-5-3-4-14-6-7-27(13(2)20(14)16)21(29)18-8-19-23-9-15(22)11-28(19)26-18/h3-5,8-11,13H,6-7H2,1-2H3,(H,24,25).
What are the key properties of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-8-(5-methyl-1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-8-(5-methyl-1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 406.88 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-8-(5-methyl-1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 66875840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).