1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(2,6-difluorophenyl)urea

C23H24ClF2N5O3 — CID 66928601

IUPAC1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(2,6-difluorophenyl)urea
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)Nc2c(F)cccc2F)ccc1OCCN1CCOCC1
InChIInChI=1S/C23H24ClF2N5O3/c1-30-22(17(24)14-27-30)16-13-15(28-23(32)29-21-18(25)3-2-4-19(21)26)5-6-20(16)34-12-9-31-7-10-33-11-8-31/h2-6,13-14H,7-12H2,1H3,(H2,28,29,32)
InChIKeyBTHFXUHDJKUYMX-UHFFFAOYSA-N
MW491.93 g/mol
LogP4.37
Rot. Bonds7

About 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(2,6-difluorophenyl)urea

1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(2,6-difluorophenyl)urea (PubChem CID 66928601) has the molecular formula C23H24ClF2N5O3 and a molecular weight of 491.93 g/mol. Its IUPAC name is 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(2,6-difluorophenyl)urea
PubChem CID66928601
Molecular FormulaC23H24ClF2N5O3
Molecular Weight491.93 g/mol
Exact Mass491.15
IUPAC Name1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(2,6-difluorophenyl)urea
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)Nc2c(F)cccc2F)ccc1OCCN1CCOCC1
InChIInChI=1S/C23H24ClF2N5O3/c1-30-22(17(24)14-27-30)16-13-15(28-23(32)29-21-18(25)3-2-4-19(21)26)5-6-20(16)34-12-9-31-7-10-33-11-8-31/h2-6,13-14H,7-12H2,1H3,(H2,28,29,32)
InChIKeyBTHFXUHDJKUYMX-UHFFFAOYSA-N
XLogP4.37
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 54.37
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-(2,6-difluorophenyl)urea?
The IUPAC name of 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(2,6-difluorophenyl)urea (CID 66928601) is 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(2,6-difluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(2,6-difluorophenyl)urea?
The canonical SMILES for 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(2,6-difluorophenyl)urea is Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2c(F)cccc2F)ccc1OCCN1CCOCC1.
What is the InChIKey of 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(2,6-difluorophenyl)urea?
The InChIKey is BTHFXUHDJKUYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N5O3/c1-30-22(17(24)14-27-30)16-13-15(28-23(32)29-21-18(25)3-2-4-19(21)26)5-6-20(16)34-12-9-31-7-10-33-11-8-31/h2-6,13-14H,7-12H2,1H3,(H2,28,29,32).
What are the key properties of 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(2,6-difluorophenyl)urea?
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(2,6-difluorophenyl)urea has a molecular weight of 491.93 g/mol, XLogP of 4.37, 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-(2,6-difluorophenyl)urea is sourced from PubChem (CID 66928601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).