2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one

C18H17N5O2 — CID 137129897

IUPAC2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-n2cc(C(=O)N3CCc4ccccc4C3)cn2)n1
InChIInChI=1S/C18H17N5O2/c1-12-8-16(24)21-18(20-12)23-11-15(9-19-23)17(25)22-7-6-13-4-2-3-5-14(13)10-22/h2-5,8-9,11H,6-7,10H2,1H3,(H,20,21,24)
InChIKeyVFQGTINQTBSEQS-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.46
Rot. Bonds2

About 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one

2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 137129897) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID137129897
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-n2cc(C(=O)N3CCc4ccccc4C3)cn2)n1
InChIInChI=1S/C18H17N5O2/c1-12-8-16(24)21-18(20-12)23-11-15(9-19-23)17(25)22-7-6-13-4-2-3-5-14(13)10-22/h2-5,8-9,11H,6-7,10H2,1H3,(H,20,21,24)
InChIKeyVFQGTINQTBSEQS-UHFFFAOYSA-N
XLogP1.46
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429
3,4-dihydro-1H-isoquinolin-2-yl-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 17461214
3,4-dihydro-1H-isoquinolin-2-yl-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 4788431
3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone
CID 175729357
3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109327790
3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-(propylamino)pyrimidin-4-yl]methanone
CID 109318902
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-1H-pyrazol-3-yl)methanone
CID 20918269
(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3479388
[2-(benzylamino)-6-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109327086
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136832021
3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 29196139
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone
CID 110691665

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one (CID 137129897) is 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(-n2cc(C(=O)N3CCc4ccccc4C3)cn2)n1.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is VFQGTINQTBSEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-12-8-16(24)21-18(20-12)23-11-15(9-19-23)17(25)22-7-6-13-4-2-3-5-14(13)10-22/h2-5,8-9,11H,6-7,10H2,1H3,(H,20,21,24).
What are the key properties of 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 335.37 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137129897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).