1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea

C23H25Cl2N5O3 — CID 45486656

IUPAC1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCOCC1
InChIInChI=1S/C23H25Cl2N5O3/c1-29-22(20(25)15-26-29)19-14-18(28-23(31)27-17-4-2-16(24)3-5-17)6-7-21(19)33-13-10-30-8-11-32-12-9-30/h2-7,14-15H,8-13H2,1H3,(H2,27,28,31)
InChIKeyCERBCWPHTRCSMG-UHFFFAOYSA-N
MW490.39 g/mol
LogP4.75
Rot. Bonds7

About 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea

1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea (PubChem CID 45486656) has the molecular formula C23H25Cl2N5O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
PubChem CID45486656
Molecular FormulaC23H25Cl2N5O3
Molecular Weight490.39 g/mol
Exact Mass489.13
IUPAC Name1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCOCC1
InChIInChI=1S/C23H25Cl2N5O3/c1-29-22(20(25)15-26-29)19-14-18(28-23(31)27-17-4-2-16(24)3-5-17)6-7-21(19)33-13-10-30-8-11-32-12-9-30/h2-7,14-15H,8-13H2,1H3,(H2,27,28,31)
InChIKeyCERBCWPHTRCSMG-UHFFFAOYSA-N
XLogP4.75
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea (CID 45486656) is 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea is Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCOCC1.
What is the InChIKey of 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea?
The InChIKey is CERBCWPHTRCSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O3/c1-29-22(20(25)15-26-29)19-14-18(28-23(31)27-17-4-2-16(24)3-5-17)6-7-21(19)33-13-10-30-8-11-32-12-9-30/h2-7,14-15H,8-13H2,1H3,(H2,27,28,31).
What are the key properties of 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea?
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea has a molecular weight of 490.39 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 45486656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).