2-[4-[(5S)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]anilino]-1,2-di(piperidin-1-yl)ethanone

C27H34FN5O — CID 139222437

IUPAC2-[4-[(5S)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]anilino]-1,2-di(piperidin-1-yl)ethanone
SMILESO=C(C(Nc1ccc(C2=NN[C@H](c3ccc(F)cc3)C2)cc1)N1CCCCC1)N1CCCCC1
InChIInChI=1S/C27H34FN5O/c28-22-11-7-20(8-12-22)24-19-25(31-30-24)21-9-13-23(14-10-21)29-26(32-15-3-1-4-16-32)27(34)33-17-5-2-6-18-33/h7-14,24,26,29-30H,1-6,15-19H2/t24-,26?/m0/s1
InChIKeyNGOPDOAHCMXTMP-QSAPEBAKSA-N
MW463.60 g/mol
LogP4.50
Rot. Bonds6

About 2-[4-[(5S)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]anilino]-1,2-di(piperidin-1-yl)ethanone

2-[4-[(5S)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]anilino]-1,2-di(piperidin-1-yl)ethanone (PubChem CID 139222437) has the molecular formula C27H34FN5O and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-[4-[(5S)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]anilino]-1,2-di(piperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(5S)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]anilino]-1,2-di(piperidin-1-yl)ethanone
PubChem CID139222437
Molecular FormulaC27H34FN5O
Molecular Weight463.60 g/mol
Exact Mass463.27
IUPAC Name2-[4-[(5S)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]anilino]-1,2-di(piperidin-1-yl)ethanone
SMILESO=C(C(Nc1ccc(C2=NN[C@H](c3ccc(F)cc3)C2)cc1)N1CCCCC1)N1CCCCC1
InChIInChI=1S/C27H34FN5O/c28-22-11-7-20(8-12-22)24-19-25(31-30-24)21-9-13-23(14-10-21)29-26(32-15-3-1-4-16-32)27(34)33-17-5-2-6-18-33/h7-14,24,26,29-30H,1-6,15-19H2/t24-,26?/m0/s1
InChIKeyNGOPDOAHCMXTMP-QSAPEBAKSA-N
XLogP4.50
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5S)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]anilino]-1,2-di(piperidin-1-yl)ethanone?
The IUPAC name of 2-[4-[(5S)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]anilino]-1,2-di(piperidin-1-yl)ethanone (CID 139222437) is 2-[4-[(5S)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]anilino]-1,2-di(piperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[(5S)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]anilino]-1,2-di(piperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-[(5S)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]anilino]-1,2-di(piperidin-1-yl)ethanone is O=C(C(Nc1ccc(C2=NN[C@H](c3ccc(F)cc3)C2)cc1)N1CCCCC1)N1CCCCC1.
What is the InChIKey of 2-[4-[(5S)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]anilino]-1,2-di(piperidin-1-yl)ethanone?
The InChIKey is NGOPDOAHCMXTMP-QSAPEBAKSA-N. The full InChI is InChI=1S/C27H34FN5O/c28-22-11-7-20(8-12-22)24-19-25(31-30-24)21-9-13-23(14-10-21)29-26(32-15-3-1-4-16-32)27(34)33-17-5-2-6-18-33/h7-14,24,26,29-30H,1-6,15-19H2/t24-,26?/m0/s1.
What are the key properties of 2-[4-[(5S)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]anilino]-1,2-di(piperidin-1-yl)ethanone?
2-[4-[(5S)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]anilino]-1,2-di(piperidin-1-yl)ethanone has a molecular weight of 463.60 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5S)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]anilino]-1,2-di(piperidin-1-yl)ethanone is sourced from PubChem (CID 139222437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).