1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-phenylbutan-1-one

C25H29N3O — CID 28979696

IUPAC1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-phenylbutan-1-one
SMILESCc1ccccc1-c1cn[nH]c1[C@H]1CCCN(C(=O)CCCc2ccccc2)C1
InChIInChI=1S/C25H29N3O/c1-19-9-5-6-14-22(19)23-17-26-27-25(23)21-13-8-16-28(18-21)24(29)15-7-12-20-10-3-2-4-11-20/h2-6,9-11,14,17,21H,7-8,12-13,15-16,18H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyHKHPPOKJJFZQAU-NRFANRHFSA-N
MW387.53 g/mol
LogP5.11
Rot. Bonds6

About 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-phenylbutan-1-one

1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-phenylbutan-1-one (PubChem CID 28979696) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-phenylbutan-1-one
PubChem CID28979696
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-phenylbutan-1-one
SMILESCc1ccccc1-c1cn[nH]c1[C@H]1CCCN(C(=O)CCCc2ccccc2)C1
InChIInChI=1S/C25H29N3O/c1-19-9-5-6-14-22(19)23-17-26-27-25(23)21-13-8-16-28(18-21)24(29)15-7-12-20-10-3-2-4-11-20/h2-6,9-11,14,17,21H,7-8,12-13,15-16,18H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyHKHPPOKJJFZQAU-NRFANRHFSA-N
XLogP5.11
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-phenylbutan-1-one (CID 28979696) is 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-phenylbutan-1-one is Cc1ccccc1-c1cn[nH]c1[C@H]1CCCN(C(=O)CCCc2ccccc2)C1.
What is the InChIKey of 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is HKHPPOKJJFZQAU-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N3O/c1-19-9-5-6-14-22(19)23-17-26-27-25(23)21-13-8-16-28(18-21)24(29)15-7-12-20-10-3-2-4-11-20/h2-6,9-11,14,17,21H,7-8,12-13,15-16,18H2,1H3,(H,26,27)/t21-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-phenylbutan-1-one?
1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 387.53 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 28979696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).