1-(4-chlorophenyl)-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea

C25H30ClN5O2 — CID 45486725

IUPAC1-(4-chlorophenyl)-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
SMILESCC1CCCCN1CCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1ccnn1C
InChIInChI=1S/C25H30ClN5O2/c1-18-5-3-4-14-31(18)15-16-33-24-11-10-21(17-22(24)23-12-13-27-30(23)2)29-25(32)28-20-8-6-19(26)7-9-20/h6-13,17-18H,3-5,14-16H2,1-2H3,(H2,28,29,32)
InChIKeyTXKGZBMLEOIXBU-UHFFFAOYSA-N
MW468.00 g/mol
LogP5.64
Rot. Bonds7

About 1-(4-chlorophenyl)-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea

1-(4-chlorophenyl)-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea (PubChem CID 45486725) has the molecular formula C25H30ClN5O2 and a molecular weight of 468.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
PubChem CID45486725
Molecular FormulaC25H30ClN5O2
Molecular Weight468.00 g/mol
Exact Mass467.21
IUPAC Name1-(4-chlorophenyl)-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
SMILESCC1CCCCN1CCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1ccnn1C
InChIInChI=1S/C25H30ClN5O2/c1-18-5-3-4-14-31(18)15-16-33-24-11-10-21(17-22(24)23-12-13-27-30(23)2)29-25(32)28-20-8-6-19(26)7-9-20/h6-13,17-18H,3-5,14-16H2,1-2H3,(H2,28,29,32)
InChIKeyTXKGZBMLEOIXBU-UHFFFAOYSA-N
XLogP5.64
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.00
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea (CID 45486725) is 1-(4-chlorophenyl)-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea is CC1CCCCN1CCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1ccnn1C.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The InChIKey is TXKGZBMLEOIXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2/c1-18-5-3-4-14-31(18)15-16-33-24-11-10-21(17-22(24)23-12-13-27-30(23)2)29-25(32)28-20-8-6-19(26)7-9-20/h6-13,17-18H,3-5,14-16H2,1-2H3,(H2,28,29,32).
What are the key properties of 1-(4-chlorophenyl)-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
1-(4-chlorophenyl)-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea has a molecular weight of 468.00 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea is sourced from PubChem (CID 45486725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).