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

C24H28ClN5O3 — CID 45486653

IUPAC1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCOCC1
InChIInChI=1S/C24H28ClN5O3/c1-29-22(9-10-26-29)21-17-20(28-24(31)27-19-5-3-18(25)4-6-19)7-8-23(21)33-16-13-30-11-2-14-32-15-12-30/h3-10,17H,2,11-16H2,1H3,(H2,27,28,31)
InChIKeyQAIRIJOUTULBTI-UHFFFAOYSA-N
MW469.97 g/mol
LogP4.49
Rot. Bonds7

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

1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]urea (PubChem CID 45486653) has the molecular formula C24H28ClN5O3 and a molecular weight of 469.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]urea
PubChem CID45486653
Molecular FormulaC24H28ClN5O3
Molecular Weight469.97 g/mol
Exact Mass469.19
IUPAC Name1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCOCC1
InChIInChI=1S/C24H28ClN5O3/c1-29-22(9-10-26-29)21-17-20(28-24(31)27-19-5-3-18(25)4-6-19)7-8-23(21)33-16-13-30-11-2-14-32-15-12-30/h3-10,17H,2,11-16H2,1H3,(H2,27,28,31)
InChIKeyQAIRIJOUTULBTI-UHFFFAOYSA-N
XLogP4.49
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]urea (CID 45486653) is 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]urea is Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCOCC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]urea?
The InChIKey is QAIRIJOUTULBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3/c1-29-22(9-10-26-29)21-17-20(28-24(31)27-19-5-3-18(25)4-6-19)7-8-23(21)33-16-13-30-11-2-14-32-15-12-30/h3-10,17H,2,11-16H2,1H3,(H2,27,28,31).
What are the key properties of 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]urea?
1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]urea has a molecular weight of 469.97 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]urea is sourced from PubChem (CID 45486653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).