(2R)-1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one

C17H22ClN5O — CID 97130710

IUPAC(2R)-1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
SMILESCC[C@H](C(=O)N1CCN(Cc2ccc(Cl)nc2)CC1)n1cccn1
InChIInChI=1S/C17H22ClN5O/c1-2-15(23-7-3-6-20-23)17(24)22-10-8-21(9-11-22)13-14-4-5-16(18)19-12-14/h3-7,12,15H,2,8-11,13H2,1H3/t15-/m1/s1
InChIKeyOJJYIRPUWNPXSL-OAHLLOKOSA-N
MW347.85 g/mol
LogP2.23
Rot. Bonds5

About (2R)-1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one

(2R)-1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one (PubChem CID 97130710) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is (2R)-1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
PubChem CID97130710
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC Name(2R)-1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
SMILESCC[C@H](C(=O)N1CCN(Cc2ccc(Cl)nc2)CC1)n1cccn1
InChIInChI=1S/C17H22ClN5O/c1-2-15(23-7-3-6-20-23)17(24)22-10-8-21(9-11-22)13-14-4-5-16(18)19-12-14/h3-7,12,15H,2,8-11,13H2,1H3/t15-/m1/s1
InChIKeyOJJYIRPUWNPXSL-OAHLLOKOSA-N
XLogP2.23
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 70781977
1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 70724830
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 72842623
1-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 91838771
6-[4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 97151006
1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one
CID 70733476
1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 134697138
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 97154552
1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 70763536
(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 95203227
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
(2R)-2-pyrazol-1-yl-1-[4-(thian-4-yl)piperazin-1-yl]butan-1-one
CID 97135363

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one?
The IUPAC name of (2R)-1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one (CID 97130710) is (2R)-1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for (2R)-1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one?
The canonical SMILES for (2R)-1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one is CC[C@H](C(=O)N1CCN(Cc2ccc(Cl)nc2)CC1)n1cccn1.
What is the InChIKey of (2R)-1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one?
The InChIKey is OJJYIRPUWNPXSL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22ClN5O/c1-2-15(23-7-3-6-20-23)17(24)22-10-8-21(9-11-22)13-14-4-5-16(18)19-12-14/h3-7,12,15H,2,8-11,13H2,1H3/t15-/m1/s1.
What are the key properties of (2R)-1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one?
(2R)-1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one has a molecular weight of 347.85 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 97130710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).