3-butyl-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea

C27H43FN6O — CID 46080784

IUPAC3-butyl-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea
SMILESCCCCNC(=O)N(CCC)Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1
InChIInChI=1S/C27H43FN6O/c1-6-9-14-29-27(35)33(15-7-2)20-24-25(8-3)30-34(23-12-10-22(28)11-13-23)26(24)32-18-16-31(17-19-32)21(4)5/h10-13,21H,6-9,14-20H2,1-5H3,(H,29,35)
InChIKeyMVPINKZIIDBYDV-UHFFFAOYSA-N
MW486.68 g/mol
LogP4.83
Rot. Bonds11

About 3-butyl-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea

3-butyl-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea (PubChem CID 46080784) has the molecular formula C27H43FN6O and a molecular weight of 486.68 g/mol. Its IUPAC name is 3-butyl-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea.

Molecular Properties

Compound Name3-butyl-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea
PubChem CID46080784
Molecular FormulaC27H43FN6O
Molecular Weight486.68 g/mol
Exact Mass486.35
IUPAC Name3-butyl-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea
SMILESCCCCNC(=O)N(CCC)Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1
InChIInChI=1S/C27H43FN6O/c1-6-9-14-29-27(35)33(15-7-2)20-24-25(8-3)30-34(23-12-10-22(28)11-13-23)26(24)32-18-16-31(17-19-32)21(4)5/h10-13,21H,6-9,14-20H2,1-5H3,(H,29,35)
InChIKeyMVPINKZIIDBYDV-UHFFFAOYSA-N
XLogP4.83
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 54.83
H-Bond Donors ≤ 51
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 3-butyl-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea?
The IUPAC name of 3-butyl-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea (CID 46080784) is 3-butyl-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea.
What is the SMILES notation for 3-butyl-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea?
The canonical SMILES for 3-butyl-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea is CCCCNC(=O)N(CCC)Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1.
What is the InChIKey of 3-butyl-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea?
The InChIKey is MVPINKZIIDBYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43FN6O/c1-6-9-14-29-27(35)33(15-7-2)20-24-25(8-3)30-34(23-12-10-22(28)11-13-23)26(24)32-18-16-31(17-19-32)21(4)5/h10-13,21H,6-9,14-20H2,1-5H3,(H,29,35).
What are the key properties of 3-butyl-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea?
3-butyl-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea has a molecular weight of 486.68 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea is sourced from PubChem (CID 46080784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).