1-[3-(3-fluorophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone

C18H18FN3O — CID 160810234

IUPAC1-[3-(3-fluorophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cc(C(C)C)n2nc(C)c(-c3cccc(F)c3)c2n1
InChIInChI=1S/C18H18FN3O/c1-10(2)16-9-15(12(4)23)20-18-17(11(3)21-22(16)18)13-6-5-7-14(19)8-13/h5-10H,1-4H3
InChIKeySEFKHBNJJWLBTF-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.17
Rot. Bonds3

About 1-[3-(3-fluorophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone

1-[3-(3-fluorophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone (PubChem CID 160810234) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-[3-(3-fluorophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3-fluorophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone
PubChem CID160810234
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name1-[3-(3-fluorophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cc(C(C)C)n2nc(C)c(-c3cccc(F)c3)c2n1
InChIInChI=1S/C18H18FN3O/c1-10(2)16-9-15(12(4)23)20-18-17(11(3)21-22(16)18)13-6-5-7-14(19)8-13/h5-10H,1-4H3
InChIKeySEFKHBNJJWLBTF-UHFFFAOYSA-N
XLogP4.17
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyl-3-(3-methylphenyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137481289
2-methyl-3-(4-methylphenyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 71563419
4-(2-methyl-3-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-oxobutanoic acid
CID 167337516
ethyl 3-(3-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137481252
1-(2-methyl-3-phenyl-7-propylpyrazolo[1,5-a]pyrimidin-5-yl)ethanone
CID 158588228
ethyl 3-(2-fluoro-6-isocyanophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 155791345
2-(dimethylcarbamoyl)-3-(2,6-dimethylphenyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 137481190
3-[4-(difluoromethyl)phenyl]-7-(3-fluorophenyl)-2-methyl-5-pyrrol-1-ylpyrazolo[1,5-a]pyrimidine
CID 141442560
3-(3-fluorophenyl)-6-methyl-[1,2,4]triazolo[3,4-a]phthalazine
CID 139616217
5,7-dichloro-6-(3-fluorophenyl)-2-propan-2-ylpyrazolo[1,5-a]pyrimidine
CID 104621638
6-chloro-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 44822384
methyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137480920

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluorophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[3-(3-fluorophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone (CID 160810234) is 1-[3-(3-fluorophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[3-(3-fluorophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[3-(3-fluorophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone is CC(=O)c1cc(C(C)C)n2nc(C)c(-c3cccc(F)c3)c2n1.
What is the InChIKey of 1-[3-(3-fluorophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The InChIKey is SEFKHBNJJWLBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O/c1-10(2)16-9-15(12(4)23)20-18-17(11(3)21-22(16)18)13-6-5-7-14(19)8-13/h5-10H,1-4H3.
What are the key properties of 1-[3-(3-fluorophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
1-[3-(3-fluorophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone has a molecular weight of 311.36 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluorophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 160810234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).