1-(2-fluoro-5-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea

C25H30FN5O2 — CID 45486726

IUPAC1-(2-fluoro-5-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)c1
InChIInChI=1S/C25H30FN5O2/c1-18-6-8-21(26)22(16-18)29-25(32)28-19-7-9-24(20(17-19)23-10-11-27-30(23)2)33-15-14-31-12-4-3-5-13-31/h6-11,16-17H,3-5,12-15H2,1-2H3,(H2,28,29,32)
InChIKeyFIMLYZCZFCWHQQ-UHFFFAOYSA-N
MW451.55 g/mol
LogP5.04
Rot. Bonds7

About 1-(2-fluoro-5-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea

1-(2-fluoro-5-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea (PubChem CID 45486726) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
PubChem CID45486726
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name1-(2-fluoro-5-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)c1
InChIInChI=1S/C25H30FN5O2/c1-18-6-8-21(26)22(16-18)29-25(32)28-19-7-9-24(20(17-19)23-10-11-27-30(23)2)33-15-14-31-12-4-3-5-13-31/h6-11,16-17H,3-5,12-15H2,1-2H3,(H2,28,29,32)
InChIKeyFIMLYZCZFCWHQQ-UHFFFAOYSA-N
XLogP5.04
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2-fluoro-5-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]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-(2-fluoro-5-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea (CID 45486726) is 1-(2-fluoro-5-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea is Cc1ccc(F)c(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The InChIKey is FIMLYZCZFCWHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-18-6-8-21(26)22(16-18)29-25(32)28-19-7-9-24(20(17-19)23-10-11-27-30(23)2)33-15-14-31-12-4-3-5-13-31/h6-11,16-17H,3-5,12-15H2,1-2H3,(H2,28,29,32).
What are the key properties of 1-(2-fluoro-5-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
1-(2-fluoro-5-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea has a molecular weight of 451.55 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 45486726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).