1-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea

C25H38N4O2 — CID 57335339

IUPAC1-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea
SMILESCCCCCCn1nc(C(C)(C)C)cc1CNC(=O)NC1CCCc2ccc(O)cc21
InChIInChI=1S/C25H38N4O2/c1-5-6-7-8-14-29-19(15-23(28-29)25(2,3)4)17-26-24(31)27-22-11-9-10-18-12-13-20(30)16-21(18)22/h12-13,15-16,22,30H,5-11,14,17H2,1-4H3,(H2,26,27,31)
InChIKeyFNOBYWOKDTZUPM-UHFFFAOYSA-N
MW426.61 g/mol
LogP5.34
Rot. Bonds8

About 1-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea

1-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea (PubChem CID 57335339) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 1-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea.

Molecular Properties

Compound Name1-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea
PubChem CID57335339
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Name1-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea
SMILESCCCCCCn1nc(C(C)(C)C)cc1CNC(=O)NC1CCCc2ccc(O)cc21
InChIInChI=1S/C25H38N4O2/c1-5-6-7-8-14-29-19(15-23(28-29)25(2,3)4)17-26-24(31)27-22-11-9-10-18-12-13-20(30)16-21(18)22/h12-13,15-16,22,30H,5-11,14,17H2,1-4H3,(H2,26,27,31)
InChIKeyFNOBYWOKDTZUPM-UHFFFAOYSA-N
XLogP5.34
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The IUPAC name of 1-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea (CID 57335339) is 1-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea.
What is the SMILES notation for 1-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The canonical SMILES for 1-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea is CCCCCCn1nc(C(C)(C)C)cc1CNC(=O)NC1CCCc2ccc(O)cc21.
What is the InChIKey of 1-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The InChIKey is FNOBYWOKDTZUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-5-6-7-8-14-29-19(15-23(28-29)25(2,3)4)17-26-24(31)27-22-11-9-10-18-12-13-20(30)16-21(18)22/h12-13,15-16,22,30H,5-11,14,17H2,1-4H3,(H2,26,27,31).
What are the key properties of 1-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea?
1-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea has a molecular weight of 426.61 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea is sourced from PubChem (CID 57335339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).