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

C24H24Cl2F3N5O3 — CID 142781124

IUPAC1-[3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
SMILESCn1cc(Cl)c(-c2cc(NC(=O)Nc3ccc(Cl)cc3C(F)(F)F)ccc2OCCN2CCOCC2)n1
InChIInChI=1S/C24H24Cl2F3N5O3/c1-33-14-19(26)22(32-33)17-13-16(3-5-21(17)37-11-8-34-6-9-36-10-7-34)30-23(35)31-20-4-2-15(25)12-18(20)24(27,28)29/h2-5,12-14H,6-11H2,1H3,(H2,30,31,35)
InChIKeyIOLPTUSZYFXEML-UHFFFAOYSA-N
MW558.39 g/mol
LogP5.77
Rot. Bonds7

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

1-[3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea (PubChem CID 142781124) has the molecular formula C24H24Cl2F3N5O3 and a molecular weight of 558.39 g/mol. Its IUPAC name is 1-[3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
PubChem CID142781124
Molecular FormulaC24H24Cl2F3N5O3
Molecular Weight558.39 g/mol
Exact Mass557.12
IUPAC Name1-[3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
SMILESCn1cc(Cl)c(-c2cc(NC(=O)Nc3ccc(Cl)cc3C(F)(F)F)ccc2OCCN2CCOCC2)n1
InChIInChI=1S/C24H24Cl2F3N5O3/c1-33-14-19(26)22(32-33)17-13-16(3-5-21(17)37-11-8-34-6-9-36-10-7-34)30-23(35)31-20-4-2-15(25)12-18(20)24(27,28)29/h2-5,12-14H,6-11H2,1H3,(H2,30,31,35)
InChIKeyIOLPTUSZYFXEML-UHFFFAOYSA-N
XLogP5.77
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.39
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(2,6-difluorophenyl)urea
CID 66928601
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 11648252
1-(3-chlorophenyl)-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]urea
CID 84559837
1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 25015205
2-(4-chlorophenoxy)-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]acetamide
CID 68850357
1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
CID 45486654
N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide
CID 57329910
3-(4-chloro-1-methylpyrazol-5-yl)-N-(3,4-difluorophenyl)-4-(2-morpholin-4-ylethoxy)aniline
CID 66927948
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-2-(cyclopropylamino)acetamide
CID 24815559
5-chloro-N-(2-chloro-4-nitrophenyl)-2-(2-morpholin-4-ylethoxy)benzamide
CID 71527591
2,4-difluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]benzamide
CID 46833073
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(4-fluorophenyl)propanamide
CID 66928588

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea (CID 142781124) is 1-[3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea is Cn1cc(Cl)c(-c2cc(NC(=O)Nc3ccc(Cl)cc3C(F)(F)F)ccc2OCCN2CCOCC2)n1.
What is the InChIKey of 1-[3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
The InChIKey is IOLPTUSZYFXEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2F3N5O3/c1-33-14-19(26)22(32-33)17-13-16(3-5-21(17)37-11-8-34-6-9-36-10-7-34)30-23(35)31-20-4-2-15(25)12-18(20)24(27,28)29/h2-5,12-14H,6-11H2,1H3,(H2,30,31,35).
What are the key properties of 1-[3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
1-[3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea has a molecular weight of 558.39 g/mol, XLogP of 5.77, 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-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 142781124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).