2-tert-butyl-5-[[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C21H22FN5O — CID 98139290

IUPAC2-tert-butyl-5-[[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCn1cc(Cc2cc(=O)n3[nH]c(C(C)(C)C)cc3n2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H22FN5O/c1-21(2,3)17-11-18-23-16(10-19(28)27(18)24-17)9-14-12-26(4)25-20(14)13-5-7-15(22)8-6-13/h5-8,10-12,24H,9H2,1-4H3
InChIKeyCONDYIYCTWHZGT-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.45
Rot. Bonds3

About 2-tert-butyl-5-[[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-tert-butyl-5-[[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 98139290) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-tert-butyl-5-[[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-tert-butyl-5-[[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID98139290
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name2-tert-butyl-5-[[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCn1cc(Cc2cc(=O)n3[nH]c(C(C)(C)C)cc3n2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H22FN5O/c1-21(2,3)17-11-18-23-16(10-19(28)27(18)24-17)9-14-12-26(4)25-20(14)13-5-7-15(22)8-6-13/h5-8,10-12,24H,9H2,1-4H3
InChIKeyCONDYIYCTWHZGT-UHFFFAOYSA-N
XLogP3.45
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-tert-butyl-5-[[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 98139290) is 2-tert-butyl-5-[[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-tert-butyl-5-[[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-tert-butyl-5-[[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cn1cc(Cc2cc(=O)n3[nH]c(C(C)(C)C)cc3n2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-tert-butyl-5-[[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CONDYIYCTWHZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-21(2,3)17-11-18-23-16(10-19(28)27(18)24-17)9-14-12-26(4)25-20(14)13-5-7-15(22)8-6-13/h5-8,10-12,24H,9H2,1-4H3.
What are the key properties of 2-tert-butyl-5-[[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-tert-butyl-5-[[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 379.44 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98139290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).