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

C25H26FN5O2 — CID 135960843

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-[7-(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
SMILESCOc1ccc(C2C(C(=O)N3CCN(c4ccc(F)cc4)CC3)=C(C)Nc3ccnn32)cc1
InChIInChI=1S/C25H26FN5O2/c1-17-23(25(32)30-15-13-29(14-16-30)20-7-5-19(26)6-8-20)24(31-22(28-17)11-12-27-31)18-3-9-21(33-2)10-4-18/h3-12,24,28H,13-16H2,1-2H3
InChIKeyCYLOCEPVSCLIJB-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.67
Rot. Bonds4

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

[4-(4-fluorophenyl)piperazin-1-yl]-[7-(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone (PubChem CID 135960843) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-[7-(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-[7-(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
PubChem CID135960843
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-[7-(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
SMILESCOc1ccc(C2C(C(=O)N3CCN(c4ccc(F)cc4)CC3)=C(C)Nc3ccnn32)cc1
InChIInChI=1S/C25H26FN5O2/c1-17-23(25(32)30-15-13-29(14-16-30)20-7-5-19(26)6-8-20)24(31-22(28-17)11-12-27-31)18-3-9-21(33-2)10-4-18/h3-12,24,28H,13-16H2,1-2H3
InChIKeyCYLOCEPVSCLIJB-UHFFFAOYSA-N
XLogP3.67
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 74222427
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73774633
5-amino-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
CID 74222512
Btk inhibitor 2
CID 75204377
N-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560290
2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide
CID 118560399
2-(4-Methoxyphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136391507
7-[2-(Prop-2-enoylamino)phenyl]-2-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983721
2-(4-Phenoxyphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983748
7-(Acrylamidomethyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydro pyrazolo[1,5-a]pyrimidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[7-(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[7-(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone (CID 135960843) is [4-(4-fluorophenyl)piperazin-1-yl]-[7-(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-[7-(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-[7-(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone is COc1ccc(C2C(C(=O)N3CCN(c4ccc(F)cc4)CC3)=C(C)Nc3ccnn32)cc1.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-[7-(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The InChIKey is CYLOCEPVSCLIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-17-23(25(32)30-15-13-29(14-16-30)20-7-5-19(26)6-8-20)24(31-22(28-17)11-12-27-31)18-3-9-21(33-2)10-4-18/h3-12,24,28H,13-16H2,1-2H3.
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-[7-(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
[4-(4-fluorophenyl)piperazin-1-yl]-[7-(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone has a molecular weight of 447.51 g/mol, XLogP of 3.67, 4 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]-[7-(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone is sourced from PubChem (CID 135960843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).