2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone

C24H29FN6O2 — CID 71572515

IUPAC2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESCOc1cnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3C(C)C)CC2)nc1
InChIInChI=1S/C24H29FN6O2/c1-16(2)22-12-21(18-5-6-20(25)17(3)11-18)28-31(22)15-23(32)29-7-9-30(10-8-29)24-26-13-19(33-4)14-27-24/h5-6,11-14,16H,7-10,15H2,1-4H3
InChIKeyOZRSYICEVZXYTF-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.27
Rot. Bonds6

About 2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone

2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone (PubChem CID 71572515) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone
PubChem CID71572515
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESCOc1cnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3C(C)C)CC2)nc1
InChIInChI=1S/C24H29FN6O2/c1-16(2)22-12-21(18-5-6-20(25)17(3)11-18)28-31(22)15-23(32)29-7-9-30(10-8-29)24-26-13-19(33-4)14-27-24/h5-6,11-14,16H,7-10,15H2,1-4H3
InChIKeyOZRSYICEVZXYTF-UHFFFAOYSA-N
XLogP3.27
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone (CID 71572515) is 2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone is COc1cnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3C(C)C)CC2)nc1.
What is the InChIKey of 2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone?
The InChIKey is OZRSYICEVZXYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-16(2)22-12-21(18-5-6-20(25)17(3)11-18)28-31(22)15-23(32)29-7-9-30(10-8-29)24-26-13-19(33-4)14-27-24/h5-6,11-14,16H,7-10,15H2,1-4H3.
What are the key properties of 2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone?
2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone has a molecular weight of 452.53 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 71572515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).