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

C24H28ClN5O3 — CID 45486710

IUPAC1-(4-chlorophenyl)-3-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCC(O)CC1
InChIInChI=1S/C24H28ClN5O3/c1-29-22(8-11-26-29)21-16-19(28-24(32)27-18-4-2-17(25)3-5-18)6-7-23(21)33-15-14-30-12-9-20(31)10-13-30/h2-8,11,16,20,31H,9-10,12-15H2,1H3,(H2,27,28,32)
InChIKeyAMNMOWAGJOKXAY-UHFFFAOYSA-N
MW469.97 g/mol
LogP4.22
Rot. Bonds7

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

1-(4-chlorophenyl)-3-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea (PubChem CID 45486710) has the molecular formula C24H28ClN5O3 and a molecular weight of 469.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
PubChem CID45486710
Molecular FormulaC24H28ClN5O3
Molecular Weight469.97 g/mol
Exact Mass469.19
IUPAC Name1-(4-chlorophenyl)-3-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCC(O)CC1
InChIInChI=1S/C24H28ClN5O3/c1-29-22(8-11-26-29)21-16-19(28-24(32)27-18-4-2-17(25)3-5-18)6-7-23(21)33-15-14-30-12-9-20(31)10-13-30/h2-8,11,16,20,31H,9-10,12-15H2,1H3,(H2,27,28,32)
InChIKeyAMNMOWAGJOKXAY-UHFFFAOYSA-N
XLogP4.22
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea (CID 45486710) is 1-(4-chlorophenyl)-3-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea is Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCC(O)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The InChIKey is AMNMOWAGJOKXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3/c1-29-22(8-11-26-29)21-16-19(28-24(32)27-18-4-2-17(25)3-5-18)6-7-23(21)33-15-14-30-12-9-20(31)10-13-30/h2-8,11,16,20,31H,9-10,12-15H2,1H3,(H2,27,28,32).
What are the key properties of 1-(4-chlorophenyl)-3-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
1-(4-chlorophenyl)-3-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea has a molecular weight of 469.97 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea is sourced from PubChem (CID 45486710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).