4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine

C21H22Cl2N4 — CID 129132926

IUPAC4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine
SMILESClc1nccc(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)c1Cl
InChIInChI=1S/C21H22Cl2N4/c22-19-17(6-9-24-21(19)23)14-27-10-7-16(8-11-27)20-18(13-25-26-20)12-15-4-2-1-3-5-15/h1-6,9,13,16H,7-8,10-12,14H2,(H,25,26)
InChIKeyFAHWBCVOMMNBGV-UHFFFAOYSA-N
MW401.34 g/mol
LogP5.08
Rot. Bonds5

About 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine

4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine (PubChem CID 129132926) has the molecular formula C21H22Cl2N4 and a molecular weight of 401.34 g/mol. Its IUPAC name is 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine.

Molecular Properties

Compound Name4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine
PubChem CID129132926
Molecular FormulaC21H22Cl2N4
Molecular Weight401.34 g/mol
Exact Mass400.12
IUPAC Name4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine
SMILESClc1nccc(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)c1Cl
InChIInChI=1S/C21H22Cl2N4/c22-19-17(6-9-24-21(19)23)14-27-10-7-16(8-11-27)20-18(13-25-26-20)12-15-4-2-1-3-5-15/h1-6,9,13,16H,7-8,10-12,14H2,(H,25,26)
InChIKeyFAHWBCVOMMNBGV-UHFFFAOYSA-N
XLogP5.08
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.34
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-bis(methylsulfonyl)pyridine
CID 129141016
4-(4-benzyl-1H-pyrazol-5-yl)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]piperidine
CID 56744086
4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2-methylsulfonylpyridine
CID 123802708
4-[[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyridine
CID 129132920
4-[[4-(5-benzyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl]-3-chloropyridine
CID 118518677
1-benzyl-4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine
CID 42165171
(6R)-1-benzyl-4-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol
CID 97435583
2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrazine
CID 56722746
3-(4-benzyl-1H-pyrazol-5-yl)-1-cyclohexylpiperidine
CID 56855128
[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(1H-indol-3-yl)methanone
CID 56754434
1-benzyl-4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 42479344
2-amino-1-[(3R)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 95207545

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine?
The IUPAC name of 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine (CID 129132926) is 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine.
What is the SMILES notation for 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine?
The canonical SMILES for 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine is Clc1nccc(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)c1Cl.
What is the InChIKey of 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine?
The InChIKey is FAHWBCVOMMNBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4/c22-19-17(6-9-24-21(19)23)14-27-10-7-16(8-11-27)20-18(13-25-26-20)12-15-4-2-1-3-5-15/h1-6,9,13,16H,7-8,10-12,14H2,(H,25,26).
What are the key properties of 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine?
4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine has a molecular weight of 401.34 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine is sourced from PubChem (CID 129132926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).