2-[4-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one

C20H21N5O3 — CID 137049121

IUPAC2-[4-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc2c(c1)CN(C(=O)c1cnn(-c3nc(C)cc(=O)[nH]3)c1C)CC2
InChIInChI=1S/C20H21N5O3/c1-12-8-18(26)23-20(22-12)25-13(2)17(10-21-25)19(27)24-7-6-14-4-5-16(28-3)9-15(14)11-24/h4-5,8-10H,6-7,11H2,1-3H3,(H,22,23,26)
InChIKeyFPGGVMOAXMSSDT-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.78
Rot. Bonds3

About 2-[4-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one

2-[4-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 137049121) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[4-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID137049121
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-[4-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc2c(c1)CN(C(=O)c1cnn(-c3nc(C)cc(=O)[nH]3)c1C)CC2
InChIInChI=1S/C20H21N5O3/c1-12-8-18(26)23-20(22-12)25-13(2)17(10-21-25)19(27)24-7-6-14-4-5-16(28-3)9-15(14)11-24/h4-5,8-10H,6-7,11H2,1-3H3,(H,22,23,26)
InChIKeyFPGGVMOAXMSSDT-UHFFFAOYSA-N
XLogP1.78
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methoxyphenethyl)-5-methyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazole-4-carboxamide
CID 136081197
N-(2-methoxyphenyl)-5-methyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazole-4-carboxamide
CID 136081199
2-[5-Methyl-4-(3-phenoxypiperidine-1-carbonyl)pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049095
2-[5-Methyl-4-(4-phenoxypiperidine-1-carbonyl)pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049125
5-Cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-((1-methylpiperidin-3-yl)methyl)-1H-pyrazole-4-carboxamide
CID 45167374
1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N,5-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide
CID 45167538
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide
CID 42211187
1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-[(3-methoxyphenyl)methyl]-N,5-dimethylpyrazole-4-carboxamide
CID 42323991
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide
CID 42397647
N-[2-(diethylamino)ethyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 42420802
US11180484, Example 41
CID 139301810
6-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135965547

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one (CID 137049121) is 2-[4-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one is COc1ccc2c(c1)CN(C(=O)c1cnn(-c3nc(C)cc(=O)[nH]3)c1C)CC2.
What is the InChIKey of 2-[4-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is FPGGVMOAXMSSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-12-8-18(26)23-20(22-12)25-13(2)17(10-21-25)19(27)24-7-6-14-4-5-16(28-3)9-15(14)11-24/h4-5,8-10H,6-7,11H2,1-3H3,(H,22,23,26).
What are the key properties of 2-[4-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
2-[4-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 379.42 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137049121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).