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

C22H21FN4O2 — CID 134810034

IUPAC2-[4-[2-(3-fluorophenyl)acetyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
SMILESCc1nn2c(c1-c1ccccc1C(N)=O)N(C(=O)Cc1cccc(F)c1)CCC2
InChIInChI=1S/C22H21FN4O2/c1-14-20(17-8-2-3-9-18(17)21(24)29)22-26(10-5-11-27(22)25-14)19(28)13-15-6-4-7-16(23)12-15/h2-4,6-9,12H,5,10-11,13H2,1H3,(H2,24,29)
InChIKeyMIBROENHWYPIFO-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.08
Rot. Bonds4

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

2-[4-[2-(3-fluorophenyl)acetyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl]benzamide (PubChem CID 134810034) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-[4-[2-(3-fluorophenyl)acetyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl]benzamide.

Molecular Properties

Compound Name2-[4-[2-(3-fluorophenyl)acetyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
PubChem CID134810034
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name2-[4-[2-(3-fluorophenyl)acetyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
SMILESCc1nn2c(c1-c1ccccc1C(N)=O)N(C(=O)Cc1cccc(F)c1)CCC2
InChIInChI=1S/C22H21FN4O2/c1-14-20(17-8-2-3-9-18(17)21(24)29)22-26(10-5-11-27(22)25-14)19(28)13-15-6-4-7-16(23)12-15/h2-4,6-9,12H,5,10-11,13H2,1H3,(H2,24,29)
InChIKeyMIBROENHWYPIFO-UHFFFAOYSA-N
XLogP3.08
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-fluorophenyl)acetyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The IUPAC name of 2-[4-[2-(3-fluorophenyl)acetyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl]benzamide (CID 134810034) is 2-[4-[2-(3-fluorophenyl)acetyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl]benzamide.
What is the SMILES notation for 2-[4-[2-(3-fluorophenyl)acetyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The canonical SMILES for 2-[4-[2-(3-fluorophenyl)acetyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl]benzamide is Cc1nn2c(c1-c1ccccc1C(N)=O)N(C(=O)Cc1cccc(F)c1)CCC2.
What is the InChIKey of 2-[4-[2-(3-fluorophenyl)acetyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The InChIKey is MIBROENHWYPIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-14-20(17-8-2-3-9-18(17)21(24)29)22-26(10-5-11-27(22)25-14)19(28)13-15-6-4-7-16(23)12-15/h2-4,6-9,12H,5,10-11,13H2,1H3,(H2,24,29).
What are the key properties of 2-[4-[2-(3-fluorophenyl)acetyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
2-[4-[2-(3-fluorophenyl)acetyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl]benzamide has a molecular weight of 392.43 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-fluorophenyl)acetyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 134810034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).