4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C19H17BrFN5O — CID 118962327

IUPAC4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1cn(-c2nc(Br)c3c(n2)NC(=O)C3(C)C)nc1Cc1ccccc1F
InChIInChI=1S/C19H17BrFN5O/c1-10-9-26(25-13(10)8-11-6-4-5-7-12(11)21)18-22-15(20)14-16(24-18)23-17(27)19(14,2)3/h4-7,9H,8H2,1-3H3,(H,22,23,24,27)
InChIKeyXZBHGSQGAGOVCH-UHFFFAOYSA-N
MW430.28 g/mol
LogP3.69
Rot. Bonds3

About 4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 118962327) has the molecular formula C19H17BrFN5O and a molecular weight of 430.28 g/mol. Its IUPAC name is 4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID118962327
Molecular FormulaC19H17BrFN5O
Molecular Weight430.28 g/mol
Exact Mass429.06
IUPAC Name4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1cn(-c2nc(Br)c3c(n2)NC(=O)C3(C)C)nc1Cc1ccccc1F
InChIInChI=1S/C19H17BrFN5O/c1-10-9-26(25-13(10)8-11-6-4-5-7-12(11)21)18-22-15(20)14-16(24-18)23-17(27)19(14,2)3/h4-7,9H,8H2,1-3H3,(H,22,23,24,27)
InChIKeyXZBHGSQGAGOVCH-UHFFFAOYSA-N
XLogP3.69
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.28
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 118962327) is 4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1cn(-c2nc(Br)c3c(n2)NC(=O)C3(C)C)nc1Cc1ccccc1F.
What is the InChIKey of 4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is XZBHGSQGAGOVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN5O/c1-10-9-26(25-13(10)8-11-6-4-5-7-12(11)21)18-22-15(20)14-16(24-18)23-17(27)19(14,2)3/h4-7,9H,8H2,1-3H3,(H,22,23,24,27).
What are the key properties of 4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 430.28 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 118962327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).