1-[3-fluoro-4-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]phenyl]ethanone

C20H20FN5O2 — CID 87045018

IUPAC1-[3-fluoro-4-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3c(C)nn4cccnc34)CC2)c(F)c1
InChIInChI=1S/C20H20FN5O2/c1-13-18(19-22-6-3-7-26(19)23-13)20(28)25-10-8-24(9-11-25)17-5-4-15(14(2)27)12-16(17)21/h3-7,12H,8-11H2,1-2H3
InChIKeyCAJQVLHYHDEJCA-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.34
Rot. Bonds3

About 1-[3-fluoro-4-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]phenyl]ethanone

1-[3-fluoro-4-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 87045018) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]phenyl]ethanone
PubChem CID87045018
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name1-[3-fluoro-4-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3c(C)nn4cccnc34)CC2)c(F)c1
InChIInChI=1S/C20H20FN5O2/c1-13-18(19-22-6-3-7-26(19)23-13)20(28)25-10-8-24(9-11-25)17-5-4-15(14(2)27)12-16(17)21/h3-7,12H,8-11H2,1-2H3
InChIKeyCAJQVLHYHDEJCA-UHFFFAOYSA-N
XLogP2.34
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 55966550
(3,4-dimethoxyphenyl)-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]methanone
CID 55967327
1-[4-[4-(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 26959582
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 41355245
[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 55980091
1-[3-fluoro-4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 18098126
(4-methylpiperidin-1-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 87009980
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
CID 27035695
1-[4-[4-(1,5-dimethylpyrrole-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 31668550
1-[3-fluoro-4-[4-[1-(2-fluorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 55649494
1-[3-fluoro-4-[4-[1-(3-fluorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 47850211
1-[4-[4-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 24655057

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]phenyl]ethanone (CID 87045018) is 1-[3-fluoro-4-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3c(C)nn4cccnc34)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is CAJQVLHYHDEJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2/c1-13-18(19-22-6-3-7-26(19)23-13)20(28)25-10-8-24(9-11-25)17-5-4-15(14(2)27)12-16(17)21/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 381.41 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 87045018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).