1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea

C15H26N6O2 — CID 118769165

IUPAC1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea
SMILESCC(C)c1cc(NC(=O)NCCCN2CCNC(=O)C2)n(C)n1
InChIInChI=1S/C15H26N6O2/c1-11(2)12-9-13(20(3)19-12)18-15(23)17-5-4-7-21-8-6-16-14(22)10-21/h9,11H,4-8,10H2,1-3H3,(H,16,22)(H2,17,18,23)
InChIKeyRDLZMEHDOIYKTC-UHFFFAOYSA-N
MW322.41 g/mol
LogP0.49
Rot. Bonds6

About 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea

1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea (PubChem CID 118769165) has the molecular formula C15H26N6O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea
PubChem CID118769165
Molecular FormulaC15H26N6O2
Molecular Weight322.41 g/mol
Exact Mass322.21
IUPAC Name1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea
SMILESCC(C)c1cc(NC(=O)NCCCN2CCNC(=O)C2)n(C)n1
InChIInChI=1S/C15H26N6O2/c1-11(2)12-9-13(20(3)19-12)18-15(23)17-5-4-7-21-8-6-16-14(22)10-21/h9,11H,4-8,10H2,1-3H3,(H,16,22)(H2,17,18,23)
InChIKeyRDLZMEHDOIYKTC-UHFFFAOYSA-N
XLogP0.49
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea?
The IUPAC name of 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea (CID 118769165) is 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea is CC(C)c1cc(NC(=O)NCCCN2CCNC(=O)C2)n(C)n1.
What is the InChIKey of 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea?
The InChIKey is RDLZMEHDOIYKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O2/c1-11(2)12-9-13(20(3)19-12)18-15(23)17-5-4-7-21-8-6-16-14(22)10-21/h9,11H,4-8,10H2,1-3H3,(H,16,22)(H2,17,18,23).
What are the key properties of 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea?
1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea has a molecular weight of 322.41 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea is sourced from PubChem (CID 118769165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).