1-propyl-4-[1-(4-pyrazol-1-ylphenyl)piperidin-4-yl]-1,4-diazepane

C22H33N5 — CID 46990523

IUPAC1-propyl-4-[1-(4-pyrazol-1-ylphenyl)piperidin-4-yl]-1,4-diazepane
SMILESCCCN1CCCN(C2CCN(c3ccc(-n4cccn4)cc3)CC2)CC1
InChIInChI=1S/C22H33N5/c1-2-12-24-13-4-14-25(19-18-24)21-9-16-26(17-10-21)20-5-7-22(8-6-20)27-15-3-11-23-27/h3,5-8,11,15,21H,2,4,9-10,12-14,16-19H2,1H3
InChIKeyARBWEZGPBDUQOL-UHFFFAOYSA-N
MW367.54 g/mol
LogP3.26
Rot. Bonds5

About 1-propyl-4-[1-(4-pyrazol-1-ylphenyl)piperidin-4-yl]-1,4-diazepane

1-propyl-4-[1-(4-pyrazol-1-ylphenyl)piperidin-4-yl]-1,4-diazepane (PubChem CID 46990523) has the molecular formula C22H33N5 and a molecular weight of 367.54 g/mol. Its IUPAC name is 1-propyl-4-[1-(4-pyrazol-1-ylphenyl)piperidin-4-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-propyl-4-[1-(4-pyrazol-1-ylphenyl)piperidin-4-yl]-1,4-diazepane
PubChem CID46990523
Molecular FormulaC22H33N5
Molecular Weight367.54 g/mol
Exact Mass367.27
IUPAC Name1-propyl-4-[1-(4-pyrazol-1-ylphenyl)piperidin-4-yl]-1,4-diazepane
SMILESCCCN1CCCN(C2CCN(c3ccc(-n4cccn4)cc3)CC2)CC1
InChIInChI=1S/C22H33N5/c1-2-12-24-13-4-14-25(19-18-24)21-9-16-26(17-10-21)20-5-7-22(8-6-20)27-15-3-11-23-27/h3,5-8,11,15,21H,2,4,9-10,12-14,16-19H2,1H3
InChIKeyARBWEZGPBDUQOL-UHFFFAOYSA-N
XLogP3.26
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-[1-(4-pyrazol-1-ylphenyl)piperidin-4-yl]-1,4-diazepane?
The IUPAC name of 1-propyl-4-[1-(4-pyrazol-1-ylphenyl)piperidin-4-yl]-1,4-diazepane (CID 46990523) is 1-propyl-4-[1-(4-pyrazol-1-ylphenyl)piperidin-4-yl]-1,4-diazepane.
What is the SMILES notation for 1-propyl-4-[1-(4-pyrazol-1-ylphenyl)piperidin-4-yl]-1,4-diazepane?
The canonical SMILES for 1-propyl-4-[1-(4-pyrazol-1-ylphenyl)piperidin-4-yl]-1,4-diazepane is CCCN1CCCN(C2CCN(c3ccc(-n4cccn4)cc3)CC2)CC1.
What is the InChIKey of 1-propyl-4-[1-(4-pyrazol-1-ylphenyl)piperidin-4-yl]-1,4-diazepane?
The InChIKey is ARBWEZGPBDUQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5/c1-2-12-24-13-4-14-25(19-18-24)21-9-16-26(17-10-21)20-5-7-22(8-6-20)27-15-3-11-23-27/h3,5-8,11,15,21H,2,4,9-10,12-14,16-19H2,1H3.
What are the key properties of 1-propyl-4-[1-(4-pyrazol-1-ylphenyl)piperidin-4-yl]-1,4-diazepane?
1-propyl-4-[1-(4-pyrazol-1-ylphenyl)piperidin-4-yl]-1,4-diazepane has a molecular weight of 367.54 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[1-(4-pyrazol-1-ylphenyl)piperidin-4-yl]-1,4-diazepane is sourced from PubChem (CID 46990523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).