1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]urea

C23H26ClN5O3 — CID 45486677

IUPAC1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCOCC1
InChIInChI=1S/C23H26ClN5O3/c1-28-21(8-9-25-28)20-16-19(27-23(30)26-18-4-2-17(24)3-5-18)6-7-22(20)32-15-12-29-10-13-31-14-11-29/h2-9,16H,10-15H2,1H3,(H2,26,27,30)
InChIKeyWWYFNHKUOJLBQO-UHFFFAOYSA-N
MW455.95 g/mol
LogP4.10
Rot. Bonds7

About 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]urea

1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]urea (PubChem CID 45486677) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]urea
PubChem CID45486677
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCOCC1
InChIInChI=1S/C23H26ClN5O3/c1-28-21(8-9-25-28)20-16-19(27-23(30)26-18-4-2-17(24)3-5-18)6-7-22(20)32-15-12-29-10-13-31-14-11-29/h2-9,16H,10-15H2,1H3,(H2,26,27,30)
InChIKeyWWYFNHKUOJLBQO-UHFFFAOYSA-N
XLogP4.10
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 54.10
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-morpholin-4-ylethoxy)phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]urea (CID 45486677) is 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]urea is Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCOCC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]urea?
The InChIKey is WWYFNHKUOJLBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-28-21(8-9-25-28)20-16-19(27-23(30)26-18-4-2-17(24)3-5-18)6-7-22(20)32-15-12-29-10-13-31-14-11-29/h2-9,16H,10-15H2,1H3,(H2,26,27,30).
What are the key properties of 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]urea?
1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]urea has a molecular weight of 455.95 g/mol, XLogP of 4.10, 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-morpholin-4-ylethoxy)phenyl]urea is sourced from PubChem (CID 45486677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).