1H-indol-3-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C22H20N4O — CID 121198457

IUPAC1H-indol-3-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCn1cc(C2CN(C(=O)c3c[nH]c4ccccc34)Cc3ccccc32)cn1
InChIInChI=1S/C22H20N4O/c1-25-12-16(10-24-25)20-14-26(13-15-6-2-3-7-17(15)20)22(27)19-11-23-21-9-5-4-8-18(19)21/h2-12,20,23H,13-14H2,1H3
InChIKeyXMIYOJPWOCNCOA-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.69
Rot. Bonds2

About 1H-indol-3-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

1H-indol-3-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 121198457) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 1H-indol-3-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name1H-indol-3-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID121198457
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name1H-indol-3-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCn1cc(C2CN(C(=O)c3c[nH]c4ccccc34)Cc3ccccc32)cn1
InChIInChI=1S/C22H20N4O/c1-25-12-16(10-24-25)20-14-26(13-15-6-2-3-7-17(15)20)22(27)19-11-23-21-9-5-4-8-18(19)21/h2-12,20,23H,13-14H2,1H3
InChIKeyXMIYOJPWOCNCOA-UHFFFAOYSA-N
XLogP3.69
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 121198342
(2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198451
(5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198416
2-methyl-6-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridazin-3-one
CID 119105754
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone
CID 121198510
(2-bromo-5-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198355
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone
CID 121198460
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
CID 171620961
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121198340
(6-cyclopentyloxy-3-pyridinyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121023005
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one
CID 121198275
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 121198476

Frequently Asked Questions

What is the IUPAC name of 1H-indol-3-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of 1H-indol-3-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 121198457) is 1H-indol-3-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for 1H-indol-3-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for 1H-indol-3-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is Cn1cc(C2CN(C(=O)c3c[nH]c4ccccc34)Cc3ccccc32)cn1.
What is the InChIKey of 1H-indol-3-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is XMIYOJPWOCNCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O/c1-25-12-16(10-24-25)20-14-26(13-15-6-2-3-7-17(15)20)22(27)19-11-23-21-9-5-4-8-18(19)21/h2-12,20,23H,13-14H2,1H3.
What are the key properties of 1H-indol-3-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
1H-indol-3-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 356.43 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-3-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 121198457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).