3-(4-chloro-1-methylpyrazol-5-yl)-N-(3,4-difluorophenyl)-4-(2-morpholin-4-ylethoxy)aniline

C22H23ClF2N4O2 — CID 66927948

IUPAC3-(4-chloro-1-methylpyrazol-5-yl)-N-(3,4-difluorophenyl)-4-(2-morpholin-4-ylethoxy)aniline
SMILESCn1ncc(Cl)c1-c1cc(Nc2ccc(F)c(F)c2)ccc1OCCN1CCOCC1
InChIInChI=1S/C22H23ClF2N4O2/c1-28-22(18(23)14-26-28)17-12-15(27-16-2-4-19(24)20(25)13-16)3-5-21(17)31-11-8-29-6-9-30-10-7-29/h2-5,12-14,27H,6-11H2,1H3
InChIKeyRWADBQDPAXGYSZ-UHFFFAOYSA-N
MW448.90 g/mol
LogP4.47
Rot. Bonds7

About 3-(4-chloro-1-methylpyrazol-5-yl)-N-(3,4-difluorophenyl)-4-(2-morpholin-4-ylethoxy)aniline

3-(4-chloro-1-methylpyrazol-5-yl)-N-(3,4-difluorophenyl)-4-(2-morpholin-4-ylethoxy)aniline (PubChem CID 66927948) has the molecular formula C22H23ClF2N4O2 and a molecular weight of 448.90 g/mol. Its IUPAC name is 3-(4-chloro-1-methylpyrazol-5-yl)-N-(3,4-difluorophenyl)-4-(2-morpholin-4-ylethoxy)aniline.

Molecular Properties

Compound Name3-(4-chloro-1-methylpyrazol-5-yl)-N-(3,4-difluorophenyl)-4-(2-morpholin-4-ylethoxy)aniline
PubChem CID66927948
Molecular FormulaC22H23ClF2N4O2
Molecular Weight448.90 g/mol
Exact Mass448.15
IUPAC Name3-(4-chloro-1-methylpyrazol-5-yl)-N-(3,4-difluorophenyl)-4-(2-morpholin-4-ylethoxy)aniline
SMILESCn1ncc(Cl)c1-c1cc(Nc2ccc(F)c(F)c2)ccc1OCCN1CCOCC1
InChIInChI=1S/C22H23ClF2N4O2/c1-28-22(18(23)14-26-28)17-12-15(27-16-2-4-19(24)20(25)13-16)3-5-21(17)31-11-8-29-6-9-30-10-7-29/h2-5,12-14,27H,6-11H2,1H3
InChIKeyRWADBQDPAXGYSZ-UHFFFAOYSA-N
XLogP4.47
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chloro-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-4-(2-morpholin-4-ylethoxy)aniline;3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)aniline;(4-chlorophenyl)boronic acid
CID 159217082
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(2,6-difluorophenyl)urea
CID 66928601
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(4-fluorophenyl)propanamide
CID 66928588
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-2-(cyclopropylamino)acetamide
CID 24815559
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]pyridine-3-carboxamide
CID 66927790
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide
CID 67193233
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-thiophen-2-ylpropanamide
CID 66928346
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]acetamide
CID 66927767
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-4-fluorobenzamide
CID 66928354
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperazin-1-ylethoxy)phenyl]-2,4-difluorobenzamide
CID 66928274
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(4-chlorophenyl)urea
CID 11619867
2-(4-chlorophenoxy)-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]acetamide
CID 68850357

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)-N-(3,4-difluorophenyl)-4-(2-morpholin-4-ylethoxy)aniline?
The IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)-N-(3,4-difluorophenyl)-4-(2-morpholin-4-ylethoxy)aniline (CID 66927948) is 3-(4-chloro-1-methylpyrazol-5-yl)-N-(3,4-difluorophenyl)-4-(2-morpholin-4-ylethoxy)aniline.
What is the SMILES notation for 3-(4-chloro-1-methylpyrazol-5-yl)-N-(3,4-difluorophenyl)-4-(2-morpholin-4-ylethoxy)aniline?
The canonical SMILES for 3-(4-chloro-1-methylpyrazol-5-yl)-N-(3,4-difluorophenyl)-4-(2-morpholin-4-ylethoxy)aniline is Cn1ncc(Cl)c1-c1cc(Nc2ccc(F)c(F)c2)ccc1OCCN1CCOCC1.
What is the InChIKey of 3-(4-chloro-1-methylpyrazol-5-yl)-N-(3,4-difluorophenyl)-4-(2-morpholin-4-ylethoxy)aniline?
The InChIKey is RWADBQDPAXGYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N4O2/c1-28-22(18(23)14-26-28)17-12-15(27-16-2-4-19(24)20(25)13-16)3-5-21(17)31-11-8-29-6-9-30-10-7-29/h2-5,12-14,27H,6-11H2,1H3.
What are the key properties of 3-(4-chloro-1-methylpyrazol-5-yl)-N-(3,4-difluorophenyl)-4-(2-morpholin-4-ylethoxy)aniline?
3-(4-chloro-1-methylpyrazol-5-yl)-N-(3,4-difluorophenyl)-4-(2-morpholin-4-ylethoxy)aniline has a molecular weight of 448.90 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-methylpyrazol-5-yl)-N-(3,4-difluorophenyl)-4-(2-morpholin-4-ylethoxy)aniline is sourced from PubChem (CID 66927948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).