2-[5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile

C20H18N6O2 — CID 137049033

IUPAC2-[5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile
SMILESCc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccc(C#N)cc4C3)c2C)n1
InChIInChI=1S/C20H18N6O2/c1-12-7-18(27)24-20(23-12)26-13(2)17(10-22-26)19(28)25-6-5-15-4-3-14(9-21)8-16(15)11-25/h3-4,7-8,10H,5-6,11H2,1-2H3,(H,23,24,27)
InChIKeyVRNGYPKPTITFJJ-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.64
Rot. Bonds2

About 2-[5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile

2-[5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile (PubChem CID 137049033) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name2-[5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile
PubChem CID137049033
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name2-[5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile
SMILESCc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccc(C#N)cc4C3)c2C)n1
InChIInChI=1S/C20H18N6O2/c1-12-7-18(27)24-20(23-12)26-13(2)17(10-22-26)19(28)25-6-5-15-4-3-14(9-21)8-16(15)11-25/h3-4,7-8,10H,5-6,11H2,1-2H3,(H,23,24,27)
InChIKeyVRNGYPKPTITFJJ-UHFFFAOYSA-N
XLogP1.64
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorobenzyl)-5-methyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazole-4-carboxamide
CID 136081191
3-Anilino-1-[4-(cyanomethyl)-1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 89462268
5-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-1H-pyrimidin-6-one
CID 126750701
N-(4-fluorophenethyl)-5-methyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazole-4-carboxamide
CID 136035914
6-methyl-2-(5-methyl-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H-pyrazol-1-yl)pyrimidin-4(3H)-one
CID 136035915
1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-5-methyl-N-phenethyl-1H-pyrazole-4-carboxamide
CID 136035920
4-methyl-2-[5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137049036
2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-(2-methylpropyl)pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 137049044
5-benzyl-N-cyclopentyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carboxamide
CID 137049048
5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N-[(1-phenylcyclopentyl)methyl]pyrazole-4-carboxamide
CID 137049053
2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137049073
2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049076

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of 2-[5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile (CID 137049033) is 2-[5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for 2-[5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for 2-[5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile is Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccc(C#N)cc4C3)c2C)n1.
What is the InChIKey of 2-[5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is VRNGYPKPTITFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-12-7-18(27)24-20(23-12)26-13(2)17(10-22-26)19(28)25-6-5-15-4-3-14(9-21)8-16(15)11-25/h3-4,7-8,10H,5-6,11H2,1-2H3,(H,23,24,27).
What are the key properties of 2-[5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
2-[5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 374.40 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 137049033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).