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

C25H30FN5O2 — CID 71572410

IUPAC2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCOc1ccnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3C(C)C)CC2)c1
InChIInChI=1S/C25H30FN5O2/c1-17(2)23-15-22(19-5-6-21(26)18(3)13-19)28-31(23)16-25(32)30-11-9-29(10-12-30)24-14-20(33-4)7-8-27-24/h5-8,13-15,17H,9-12,16H2,1-4H3
InChIKeySRFIFFMNACYGBG-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.87
Rot. Bonds6

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

2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone (PubChem CID 71572410) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone
PubChem CID71572410
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCOc1ccnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3C(C)C)CC2)c1
InChIInChI=1S/C25H30FN5O2/c1-17(2)23-15-22(19-5-6-21(26)18(3)13-19)28-31(23)16-25(32)30-11-9-29(10-12-30)24-14-20(33-4)7-8-27-24/h5-8,13-15,17H,9-12,16H2,1-4H3
InChIKeySRFIFFMNACYGBG-UHFFFAOYSA-N
XLogP3.87
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone (CID 71572410) is 2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone is COc1ccnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3C(C)C)CC2)c1.
What is the InChIKey of 2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone?
The InChIKey is SRFIFFMNACYGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-17(2)23-15-22(19-5-6-21(26)18(3)13-19)28-31(23)16-25(32)30-11-9-29(10-12-30)24-14-20(33-4)7-8-27-24/h5-8,13-15,17H,9-12,16H2,1-4H3.
What are the key properties of 2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone?
2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone has a molecular weight of 451.55 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 71572410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).