3-[4-(3,5-difluorophenyl)piperazin-1-yl]-1-[1-(3-methoxy-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one

C23H25F2N5O2 — CID 15896393

IUPAC3-[4-(3,5-difluorophenyl)piperazin-1-yl]-1-[1-(3-methoxy-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one
SMILESCOc1cccnc1-n1ncc(C(=O)CCN2CCN(c3cc(F)cc(F)c3)CC2)c1C
InChIInChI=1S/C23H25F2N5O2/c1-16-20(15-27-30(16)23-22(32-2)4-3-6-26-23)21(31)5-7-28-8-10-29(11-9-28)19-13-17(24)12-18(25)14-19/h3-4,6,12-15H,5,7-11H2,1-2H3
InChIKeyZTIPGHKOIYYYLR-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.26
Rot. Bonds7

About 3-[4-(3,5-difluorophenyl)piperazin-1-yl]-1-[1-(3-methoxy-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one

3-[4-(3,5-difluorophenyl)piperazin-1-yl]-1-[1-(3-methoxy-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one (PubChem CID 15896393) has the molecular formula C23H25F2N5O2 and a molecular weight of 441.48 g/mol. Its IUPAC name is 3-[4-(3,5-difluorophenyl)piperazin-1-yl]-1-[1-(3-methoxy-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(3,5-difluorophenyl)piperazin-1-yl]-1-[1-(3-methoxy-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one
PubChem CID15896393
Molecular FormulaC23H25F2N5O2
Molecular Weight441.48 g/mol
Exact Mass441.20
IUPAC Name3-[4-(3,5-difluorophenyl)piperazin-1-yl]-1-[1-(3-methoxy-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one
SMILESCOc1cccnc1-n1ncc(C(=O)CCN2CCN(c3cc(F)cc(F)c3)CC2)c1C
InChIInChI=1S/C23H25F2N5O2/c1-16-20(15-27-30(16)23-22(32-2)4-3-6-26-23)21(31)5-7-28-8-10-29(11-9-28)19-13-17(24)12-18(25)14-19/h3-4,6,12-15H,5,7-11H2,1-2H3
InChIKeyZTIPGHKOIYYYLR-UHFFFAOYSA-N
XLogP3.26
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-difluorophenyl)piperazin-1-yl]-1-[1-(3-methoxy-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one?
The IUPAC name of 3-[4-(3,5-difluorophenyl)piperazin-1-yl]-1-[1-(3-methoxy-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one (CID 15896393) is 3-[4-(3,5-difluorophenyl)piperazin-1-yl]-1-[1-(3-methoxy-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one.
What is the SMILES notation for 3-[4-(3,5-difluorophenyl)piperazin-1-yl]-1-[1-(3-methoxy-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one?
The canonical SMILES for 3-[4-(3,5-difluorophenyl)piperazin-1-yl]-1-[1-(3-methoxy-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one is COc1cccnc1-n1ncc(C(=O)CCN2CCN(c3cc(F)cc(F)c3)CC2)c1C.
What is the InChIKey of 3-[4-(3,5-difluorophenyl)piperazin-1-yl]-1-[1-(3-methoxy-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one?
The InChIKey is ZTIPGHKOIYYYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O2/c1-16-20(15-27-30(16)23-22(32-2)4-3-6-26-23)21(31)5-7-28-8-10-29(11-9-28)19-13-17(24)12-18(25)14-19/h3-4,6,12-15H,5,7-11H2,1-2H3.
What are the key properties of 3-[4-(3,5-difluorophenyl)piperazin-1-yl]-1-[1-(3-methoxy-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one?
3-[4-(3,5-difluorophenyl)piperazin-1-yl]-1-[1-(3-methoxy-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one has a molecular weight of 441.48 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-difluorophenyl)piperazin-1-yl]-1-[1-(3-methoxy-2-pyridinyl)-5-methylpyrazol-4-yl]propan-1-one is sourced from PubChem (CID 15896393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).