2-[7-(3-fluoropyrrolidin-1-yl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone

C22H25FN4O2 — CID 58207080

IUPAC2-[7-(3-fluoropyrrolidin-1-yl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
SMILESCc1cc2nc(CC(=O)c3ccc(C(C)(C)O)cc3)cc(N3CCC(F)C3)n2n1
InChIInChI=1S/C22H25FN4O2/c1-14-10-20-24-18(12-21(27(20)25-14)26-9-8-17(23)13-26)11-19(28)15-4-6-16(7-5-15)22(2,3)29/h4-7,10,12,17,29H,8-9,11,13H2,1-3H3
InChIKeyHANWUHDXVXKZSX-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.24
Rot. Bonds5

About 2-[7-(3-fluoropyrrolidin-1-yl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone

2-[7-(3-fluoropyrrolidin-1-yl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone (PubChem CID 58207080) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[7-(3-fluoropyrrolidin-1-yl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name2-[7-(3-fluoropyrrolidin-1-yl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
PubChem CID58207080
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name2-[7-(3-fluoropyrrolidin-1-yl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
SMILESCc1cc2nc(CC(=O)c3ccc(C(C)(C)O)cc3)cc(N3CCC(F)C3)n2n1
InChIInChI=1S/C22H25FN4O2/c1-14-10-20-24-18(12-21(27(20)25-14)26-9-8-17(23)13-26)11-19(28)15-4-6-16(7-5-15)22(2,3)29/h4-7,10,12,17,29H,8-9,11,13H2,1-3H3
InChIKeyHANWUHDXVXKZSX-UHFFFAOYSA-N
XLogP3.24
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-Fluorophenyl)-3-isopropyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 25247546
6-Ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 146036004
6-(4-Acetylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600676
4-[7-(Dipropylamino)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
CID 44347078
1-(4-Fluorophenyl)-6-methyl-3-pentan-3-ylpyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 155569383
6-Cyclopropyl-1-(4-fluorophenyl)-3-isopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 25247557
4-[1-Methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]benzoic acid
CID 86344896
1-(2-Cyanoethyl)-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 8891551
4-[(4-Pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-1-yl)methyl]benzoic acid
CID 110091162
1-(3-Benzoylphenyl)-6-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 155540130
3-{1-[(2,5,7-Trimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]piperidin-3-yl}benzoic acid
CID 72854580
6-(4-methylphenyl)-1-(propan-2-yl)-1H-pyrazolo(3,4-b)pyridine-4-carboxylic acid
CID 16227381

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-fluoropyrrolidin-1-yl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone?
The IUPAC name of 2-[7-(3-fluoropyrrolidin-1-yl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone (CID 58207080) is 2-[7-(3-fluoropyrrolidin-1-yl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone.
What is the SMILES notation for 2-[7-(3-fluoropyrrolidin-1-yl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone?
The canonical SMILES for 2-[7-(3-fluoropyrrolidin-1-yl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone is Cc1cc2nc(CC(=O)c3ccc(C(C)(C)O)cc3)cc(N3CCC(F)C3)n2n1.
What is the InChIKey of 2-[7-(3-fluoropyrrolidin-1-yl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone?
The InChIKey is HANWUHDXVXKZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-14-10-20-24-18(12-21(27(20)25-14)26-9-8-17(23)13-26)11-19(28)15-4-6-16(7-5-15)22(2,3)29/h4-7,10,12,17,29H,8-9,11,13H2,1-3H3.
What are the key properties of 2-[7-(3-fluoropyrrolidin-1-yl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone?
2-[7-(3-fluoropyrrolidin-1-yl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone has a molecular weight of 396.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-fluoropyrrolidin-1-yl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone is sourced from PubChem (CID 58207080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).