[4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-7-thiophen-2-yl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)methanone

C22H22FN5OS — CID 135844014

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-7-thiophen-2-yl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)methanone
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2cccs2)n2nccc2N1
InChIInChI=1S/C22H22FN5OS/c1-15-20(21(18-3-2-14-30-18)28-19(25-15)8-9-24-28)22(29)27-12-10-26(11-13-27)17-6-4-16(23)5-7-17/h2-9,14,21,25H,10-13H2,1H3
InChIKeyWGRSDLNYTVIJME-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.72
Rot. Bonds3

About [4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-7-thiophen-2-yl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)methanone

[4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-7-thiophen-2-yl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)methanone (PubChem CID 135844014) has the molecular formula C22H22FN5OS and a molecular weight of 423.52 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-7-thiophen-2-yl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-7-thiophen-2-yl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)methanone
PubChem CID135844014
Molecular FormulaC22H22FN5OS
Molecular Weight423.52 g/mol
Exact Mass423.15
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-7-thiophen-2-yl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)methanone
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2cccs2)n2nccc2N1
InChIInChI=1S/C22H22FN5OS/c1-15-20(21(18-3-2-14-30-18)28-19(25-15)8-9-24-28)22(29)27-12-10-26(11-13-27)17-6-4-16(23)5-7-17/h2-9,14,21,25H,10-13H2,1H3
InChIKeyWGRSDLNYTVIJME-UHFFFAOYSA-N
XLogP3.72
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-7-thiophen-2-yl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-7-thiophen-2-yl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)methanone (CID 135844014) is [4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-7-thiophen-2-yl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-7-thiophen-2-yl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-7-thiophen-2-yl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)methanone is CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2cccs2)n2nccc2N1.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-7-thiophen-2-yl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The InChIKey is WGRSDLNYTVIJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5OS/c1-15-20(21(18-3-2-14-30-18)28-19(25-15)8-9-24-28)22(29)27-12-10-26(11-13-27)17-6-4-16(23)5-7-17/h2-9,14,21,25H,10-13H2,1H3.
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-7-thiophen-2-yl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)methanone?
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-7-thiophen-2-yl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)methanone has a molecular weight of 423.52 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-7-thiophen-2-yl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)methanone is sourced from PubChem (CID 135844014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).