1-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

C25H26FN7O — CID 71287383

IUPAC1-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)N2CCCC(c3cc(-c4ccc(F)cc4)nn3-c3ncccn3)C2)cn1
InChIInChI=1S/C25H26FN7O/c1-31-16-18(15-29-31)5-10-24(34)32-13-2-4-20(17-32)23-14-22(19-6-8-21(26)9-7-19)30-33(23)25-27-11-3-12-28-25/h3,6-9,11-12,14-16,20H,2,4-5,10,13,17H2,1H3
InChIKeyPGYZOFXIUNURDP-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.54
Rot. Bonds6

About 1-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

1-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 71287383) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID71287383
Molecular FormulaC25H26FN7O
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name1-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)N2CCCC(c3cc(-c4ccc(F)cc4)nn3-c3ncccn3)C2)cn1
InChIInChI=1S/C25H26FN7O/c1-31-16-18(15-29-31)5-10-24(34)32-13-2-4-20(17-32)23-14-22(19-6-8-21(26)9-7-19)30-33(23)25-27-11-3-12-28-25/h3,6-9,11-12,14-16,20H,2,4-5,10,13,17H2,1H3
InChIKeyPGYZOFXIUNURDP-UHFFFAOYSA-N
XLogP3.54
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 71287383) is 1-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is Cn1cc(CCC(=O)N2CCCC(c3cc(-c4ccc(F)cc4)nn3-c3ncccn3)C2)cn1.
What is the InChIKey of 1-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is PGYZOFXIUNURDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O/c1-31-16-18(15-29-31)5-10-24(34)32-13-2-4-20(17-32)23-14-22(19-6-8-21(26)9-7-19)30-33(23)25-27-11-3-12-28-25/h3,6-9,11-12,14-16,20H,2,4-5,10,13,17H2,1H3.
What are the key properties of 1-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
1-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 459.53 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 71287383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).