2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C25H28N6O — CID 53005790

IUPAC2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN1CC=C(c2cnn(-c3ccccc3)c2)CC1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H28N6O/c32-25(30-16-14-29(15-17-30)24-8-4-5-11-26-24)20-28-12-9-21(10-13-28)22-18-27-31(19-22)23-6-2-1-3-7-23/h1-9,11,18-19H,10,12-17,20H2
InChIKeyNINBEDPJMQWKBX-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.71
Rot. Bonds5

About 2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 53005790) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID53005790
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN1CC=C(c2cnn(-c3ccccc3)c2)CC1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H28N6O/c32-25(30-16-14-29(15-17-30)24-8-4-5-11-26-24)20-28-12-9-21(10-13-28)22-18-27-31(19-22)23-6-2-1-3-7-23/h1-9,11,18-19H,10,12-17,20H2
InChIKeyNINBEDPJMQWKBX-UHFFFAOYSA-N
XLogP2.71
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 53027087
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 53027086
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 53027244
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 53027240
4-[[4-(1-pyridin-2-ylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid
CID 50952675
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
N-(3-methylbutyl)-2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 20932230
1-piperidin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78782292
N-[(1-phenylpyrazol-4-yl)methyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 86918805
N-(oxolan-2-ylmethyl)-2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 50954906
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 38168481
2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 71801682

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 53005790) is 2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is O=C(CN1CC=C(c2cnn(-c3ccccc3)c2)CC1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is NINBEDPJMQWKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c32-25(30-16-14-29(15-17-30)24-8-4-5-11-26-24)20-28-12-9-21(10-13-28)22-18-27-31(19-22)23-6-2-1-3-7-23/h1-9,11,18-19H,10,12-17,20H2.
What are the key properties of 2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 428.54 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 53005790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).