5-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

C19H17ClFN3O — CID 73366447

IUPAC5-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1NN2C(=O)C=C(c3ccc(Cl)cc3)NC2C1c1ccc(F)cc1
InChIInChI=1S/C19H17ClFN3O/c1-11-18(13-4-8-15(21)9-5-13)19-22-16(10-17(25)24(19)23-11)12-2-6-14(20)7-3-12/h2-11,18-19,22-23H,1H3
InChIKeyXBJXJMLXTZWKRP-UHFFFAOYSA-N
MW357.82 g/mol
LogP3.27
Rot. Bonds2

About 5-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 73366447) has the molecular formula C19H17ClFN3O and a molecular weight of 357.82 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID73366447
Molecular FormulaC19H17ClFN3O
Molecular Weight357.82 g/mol
Exact Mass357.10
IUPAC Name5-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1NN2C(=O)C=C(c3ccc(Cl)cc3)NC2C1c1ccc(F)cc1
InChIInChI=1S/C19H17ClFN3O/c1-11-18(13-4-8-15(21)9-5-13)19-22-16(10-17(25)24(19)23-11)12-2-6-14(20)7-3-12/h2-11,18-19,22-23H,1H3
InChIKeyXBJXJMLXTZWKRP-UHFFFAOYSA-N
XLogP3.27
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 73366447) is 5-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC1NN2C(=O)C=C(c3ccc(Cl)cc3)NC2C1c1ccc(F)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XBJXJMLXTZWKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O/c1-11-18(13-4-8-15(21)9-5-13)19-22-16(10-17(25)24(19)23-11)12-2-6-14(20)7-3-12/h2-11,18-19,22-23H,1H3.
What are the key properties of 5-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 357.82 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 73366447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).