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

C19H16F3N5O2 — CID 137049073

IUPAC2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1c(C(=O)N2CCc3ccccc3C2)cnn1-c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C19H16F3N5O2/c1-11-14(17(29)26-7-6-12-4-2-3-5-13(12)10-26)9-23-27(11)18-24-15(19(20,21)22)8-16(28)25-18/h2-5,8-9H,6-7,10H2,1H3,(H,24,25,28)
InChIKeyINJAKIHRCQGEHZ-UHFFFAOYSA-N
MW403.36 g/mol
LogP2.48
Rot. Bonds2

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

2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137049073) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137049073
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC Name2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1c(C(=O)N2CCc3ccccc3C2)cnn1-c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C19H16F3N5O2/c1-11-14(17(29)26-7-6-12-4-2-3-5-13(12)10-26)9-23-27(11)18-24-15(19(20,21)22)8-16(28)25-18/h2-5,8-9H,6-7,10H2,1H3,(H,24,25,28)
InChIKeyINJAKIHRCQGEHZ-UHFFFAOYSA-N
XLogP2.48
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137049073) is 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1c(C(=O)N2CCc3ccccc3C2)cnn1-c1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is INJAKIHRCQGEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O2/c1-11-14(17(29)26-7-6-12-4-2-3-5-13(12)10-26)9-23-27(11)18-24-15(19(20,21)22)8-16(28)25-18/h2-5,8-9H,6-7,10H2,1H3,(H,24,25,28).
What are the key properties of 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 403.36 g/mol, XLogP of 2.48, 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)-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137049073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).