(4-fluorophenyl)-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

C26H22FN3O2 — CID 134809515

IUPAC(4-fluorophenyl)-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
SMILESCc1nn2c(c1-c1ccccc1Oc1ccccc1)N(C(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C26H22FN3O2/c1-18-24(22-10-5-6-11-23(22)32-21-8-3-2-4-9-21)25-29(16-7-17-30(25)28-18)26(31)19-12-14-20(27)15-13-19/h2-6,8-15H,7,16-17H2,1H3
InChIKeyGWSABEHFQVVEAV-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.84
Rot. Bonds4

About (4-fluorophenyl)-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

(4-fluorophenyl)-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone (PubChem CID 134809515) has the molecular formula C26H22FN3O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is (4-fluorophenyl)-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
PubChem CID134809515
Molecular FormulaC26H22FN3O2
Molecular Weight427.48 g/mol
Exact Mass427.17
IUPAC Name(4-fluorophenyl)-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
SMILESCc1nn2c(c1-c1ccccc1Oc1ccccc1)N(C(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C26H22FN3O2/c1-18-24(22-10-5-6-11-23(22)32-21-8-3-2-4-9-21)25-29(16-7-17-30(25)28-18)26(31)19-12-14-20(27)15-13-19/h2-6,8-15H,7,16-17H2,1H3
InChIKeyGWSABEHFQVVEAV-UHFFFAOYSA-N
XLogP5.84
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone (CID 134809515) is (4-fluorophenyl)-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone is Cc1nn2c(c1-c1ccccc1Oc1ccccc1)N(C(=O)c1ccc(F)cc1)CCC2.
What is the InChIKey of (4-fluorophenyl)-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
The InChIKey is GWSABEHFQVVEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2/c1-18-24(22-10-5-6-11-23(22)32-21-8-3-2-4-9-21)25-29(16-7-17-30(25)28-18)26(31)19-12-14-20(27)15-13-19/h2-6,8-15H,7,16-17H2,1H3.
What are the key properties of (4-fluorophenyl)-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
(4-fluorophenyl)-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone has a molecular weight of 427.48 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone is sourced from PubChem (CID 134809515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).