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

C20H18F3N5O2 — CID 137049036

IUPAC4-methyl-2-[5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)c2C)n1
InChIInChI=1S/C20H18F3N5O2/c1-11-7-17(29)26-19(25-11)28-12(2)16(9-24-28)18(30)27-6-5-13-3-4-15(20(21,22)23)8-14(13)10-27/h3-4,7-9H,5-6,10H2,1-2H3,(H,25,26,29)
InChIKeyROCSRMUPBBXFLH-UHFFFAOYSA-N
MW417.39 g/mol
LogP2.79
Rot. Bonds2

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

4-methyl-2-[5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one (PubChem CID 137049036) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 4-methyl-2-[5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one
PubChem CID137049036
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name4-methyl-2-[5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)c2C)n1
InChIInChI=1S/C20H18F3N5O2/c1-11-7-17(29)26-19(25-11)28-12(2)16(9-24-28)18(30)27-6-5-13-3-4-15(20(21,22)23)8-14(13)10-27/h3-4,7-9H,5-6,10H2,1-2H3,(H,25,26,29)
InChIKeyROCSRMUPBBXFLH-UHFFFAOYSA-N
XLogP2.79
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methyl-2-[5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one with MolForge

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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
N-2,4-difluorophenyl-5-methyl-1-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)-4-pyrazolecarboxamide
CID 137010044
1-(6-pyrrolidin-1-yl-pyridin-3-ylmethyl)-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid (1-amino-isoquinolin-6-ylmethyl)-amide
CID 86280656
US9670157, 129 1-(2-Pyrrolidin-1-yl-pyridin-4-ylmethyl)-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid 4-aminomethyl-2,6-dimethyl-benzylamide
CID 86290568
US9533987, example 54
CID 86342511
US9533987, example 58
CID 86342515
US9533987, example 59
CID 86342694
US9533987, example 62
CID 86342697
US9533987, example 63
CID 86342698
US9533987, example 68
CID 86342887
US10351575, Example 31
CID 90169156
5-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-1H-pyrimidin-6-one
CID 126750701

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one (CID 137049036) is 4-methyl-2-[5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)c2C)n1.
What is the InChIKey of 4-methyl-2-[5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one?
The InChIKey is ROCSRMUPBBXFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-11-7-17(29)26-19(25-11)28-12(2)16(9-24-28)18(30)27-6-5-13-3-4-15(20(21,22)23)8-14(13)10-27/h3-4,7-9H,5-6,10H2,1-2H3,(H,25,26,29).
What are the key properties of 4-methyl-2-[5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one?
4-methyl-2-[5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one has a molecular weight of 417.39 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137049036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).