ethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate

C28H37ClN6O4 — CID 143232372

IUPACethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate
SMILESCC.COC(=O)CN1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1
InChIInChI=1S/C26H31ClN6O4.C2H6/c1-31-23(9-10-28-31)22-17-21(30-26(35)29-20-5-3-19(27)4-6-20)7-8-24(22)37-16-15-32-11-13-33(14-12-32)18-25(34)36-2;1-2/h3-10,17H,11-16,18H2,1-2H3,(H2,29,30,35);1-2H3
InChIKeyWQUHSSFJQKDUAG-UHFFFAOYSA-N
MW557.10 g/mol
LogP4.58
Rot. Bonds9

About ethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate

ethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate (PubChem CID 143232372) has the molecular formula C28H37ClN6O4 and a molecular weight of 557.10 g/mol. Its IUPAC name is ethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate
PubChem CID143232372
Molecular FormulaC28H37ClN6O4
Molecular Weight557.10 g/mol
Exact Mass556.26
IUPAC Nameethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate
SMILESCC.COC(=O)CN1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1
InChIInChI=1S/C26H31ClN6O4.C2H6/c1-31-23(9-10-28-31)22-17-21(30-26(35)29-20-5-3-19(27)4-6-20)7-8-24(22)37-16-15-32-11-13-33(14-12-32)18-25(34)36-2;1-2/h3-10,17H,11-16,18H2,1-2H3,(H2,29,30,35);1-2H3
InChIKeyWQUHSSFJQKDUAG-UHFFFAOYSA-N
XLogP4.58
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.10
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 66927888
1-(4-chlorophenyl)-3-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 45486729
1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
CID 45486654
2-(4-chlorophenoxy)-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]acetamide
CID 68850357
1-(4-chlorophenyl)-3-[4-[2-(1H-imidazol-2-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 69369107
1-(4-chlorophenyl)-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]cyclopropane-1-carboxamide
CID 66927818
1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
CID 45486672
1-(4-chlorophenyl)-3-[4-[2-(4-ethylmorpholin-4-ium-4-yl)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 69387795
1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea
CID 66928386
4-chloro-3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 66928368
1-(3,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 23139509
4-fluoro-N-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methylbenzamide
CID 66928778

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate?
The IUPAC name of ethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate (CID 143232372) is ethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate?
The canonical SMILES for ethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate is CC.COC(=O)CN1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1.
What is the InChIKey of ethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate?
The InChIKey is WQUHSSFJQKDUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O4.C2H6/c1-31-23(9-10-28-31)22-17-21(30-26(35)29-20-5-3-19(27)4-6-20)7-8-24(22)37-16-15-32-11-13-33(14-12-32)18-25(34)36-2;1-2/h3-10,17H,11-16,18H2,1-2H3,(H2,29,30,35);1-2H3.
What are the key properties of ethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate?
ethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate has a molecular weight of 557.10 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate is sourced from PubChem (CID 143232372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).