1-[5-[5-[4-(chloromethyl)phenyl]-1H-pyrazol-3-yl]-2-pyridinyl]-4-propan-2-ylpiperazine

C22H26ClN5 — CID 141323468

IUPAC1-[5-[5-[4-(chloromethyl)phenyl]-1H-pyrazol-3-yl]-2-pyridinyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(c2ccc(-c3cc(-c4ccc(CCl)cc4)[nH]n3)cn2)CC1
InChIInChI=1S/C22H26ClN5/c1-16(2)27-9-11-28(12-10-27)22-8-7-19(15-24-22)21-13-20(25-26-21)18-5-3-17(14-23)4-6-18/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,25,26)
InChIKeyMWCHGSRRYHDHES-UHFFFAOYSA-N
MW395.94 g/mol
LogP4.41
Rot. Bonds5

About 1-[5-[5-[4-(chloromethyl)phenyl]-1H-pyrazol-3-yl]-2-pyridinyl]-4-propan-2-ylpiperazine

1-[5-[5-[4-(chloromethyl)phenyl]-1H-pyrazol-3-yl]-2-pyridinyl]-4-propan-2-ylpiperazine (PubChem CID 141323468) has the molecular formula C22H26ClN5 and a molecular weight of 395.94 g/mol. Its IUPAC name is 1-[5-[5-[4-(chloromethyl)phenyl]-1H-pyrazol-3-yl]-2-pyridinyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[5-[5-[4-(chloromethyl)phenyl]-1H-pyrazol-3-yl]-2-pyridinyl]-4-propan-2-ylpiperazine
PubChem CID141323468
Molecular FormulaC22H26ClN5
Molecular Weight395.94 g/mol
Exact Mass395.19
IUPAC Name1-[5-[5-[4-(chloromethyl)phenyl]-1H-pyrazol-3-yl]-2-pyridinyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(c2ccc(-c3cc(-c4ccc(CCl)cc4)[nH]n3)cn2)CC1
InChIInChI=1S/C22H26ClN5/c1-16(2)27-9-11-28(12-10-27)22-8-7-19(15-24-22)21-13-20(25-26-21)18-5-3-17(14-23)4-6-18/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,25,26)
InChIKeyMWCHGSRRYHDHES-UHFFFAOYSA-N
XLogP4.41
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.94
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[5-[4-[4-(chloromethyl)phenyl]imidazol-1-yl]-2-pyridinyl]-4-propan-2-ylpiperazine
CID 174680396
1-[5-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyridinyl]-4-propan-2-ylpiperazine
CID 141323464
1-[5-(4-chlorophenyl)-2-pyridinyl]-4-propan-2-ylpiperazine
CID 15951315
2,2-dimethyl-N-[[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]propanamide
CID 58006606
4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzaldehyde
CID 87286041
1-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]propan-1-one
CID 102546833
1-[5-(chloromethyl)-2-pyridinyl]-4-methylpiperazine;hydrochloride
CID 133058572
5-[2-morpholin-4-yl-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-yl]pyridin-2-amine
CID 59507463
N,N-dimethyl-3-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 58006679
2-(4-propan-2-ylpiperazin-1-yl)-5-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrazine
CID 58006688
3-[4-(piperidin-1-ylmethyl)phenyl]-6-(4-propan-2-ylpiperazin-1-yl)pyridazine
CID 58006735
N'-hydroxy-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzenecarboximidamide
CID 58006589

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[4-(chloromethyl)phenyl]-1H-pyrazol-3-yl]-2-pyridinyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[5-[5-[4-(chloromethyl)phenyl]-1H-pyrazol-3-yl]-2-pyridinyl]-4-propan-2-ylpiperazine (CID 141323468) is 1-[5-[5-[4-(chloromethyl)phenyl]-1H-pyrazol-3-yl]-2-pyridinyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[5-[5-[4-(chloromethyl)phenyl]-1H-pyrazol-3-yl]-2-pyridinyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[5-[5-[4-(chloromethyl)phenyl]-1H-pyrazol-3-yl]-2-pyridinyl]-4-propan-2-ylpiperazine is CC(C)N1CCN(c2ccc(-c3cc(-c4ccc(CCl)cc4)[nH]n3)cn2)CC1.
What is the InChIKey of 1-[5-[5-[4-(chloromethyl)phenyl]-1H-pyrazol-3-yl]-2-pyridinyl]-4-propan-2-ylpiperazine?
The InChIKey is MWCHGSRRYHDHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5/c1-16(2)27-9-11-28(12-10-27)22-8-7-19(15-24-22)21-13-20(25-26-21)18-5-3-17(14-23)4-6-18/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,25,26).
What are the key properties of 1-[5-[5-[4-(chloromethyl)phenyl]-1H-pyrazol-3-yl]-2-pyridinyl]-4-propan-2-ylpiperazine?
1-[5-[5-[4-(chloromethyl)phenyl]-1H-pyrazol-3-yl]-2-pyridinyl]-4-propan-2-ylpiperazine has a molecular weight of 395.94 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[4-(chloromethyl)phenyl]-1H-pyrazol-3-yl]-2-pyridinyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 141323468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).