1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-[2-(dimethylamino)ethoxy]-3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]urea

C23H24ClF3N8O2 — CID 162551454

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-[2-(dimethylamino)ethoxy]-3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]urea
SMILESCNc1[nH]nc2c1nc(OCCN(C)C)n2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H24ClF3N8O2/c1-28-19-18-20(33-32-19)35(22(31-18)37-11-10-34(2)3)15-7-4-13(5-8-15)29-21(36)30-14-6-9-17(24)16(12-14)23(25,26)27/h4-9,12H,10-11H2,1-3H3,(H2,28,32,33)(H2,29,30,36)
InChIKeyCFZGKMMYFIMEDO-UHFFFAOYSA-N
MW536.95 g/mol
LogP5.05
Rot. Bonds8

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-[2-(dimethylamino)ethoxy]-3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-[2-(dimethylamino)ethoxy]-3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]urea (PubChem CID 162551454) has the molecular formula C23H24ClF3N8O2 and a molecular weight of 536.95 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-[2-(dimethylamino)ethoxy]-3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-[2-(dimethylamino)ethoxy]-3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]urea
PubChem CID162551454
Molecular FormulaC23H24ClF3N8O2
Molecular Weight536.95 g/mol
Exact Mass536.17
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-[2-(dimethylamino)ethoxy]-3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]urea
SMILESCNc1[nH]nc2c1nc(OCCN(C)C)n2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H24ClF3N8O2/c1-28-19-18-20(33-32-19)35(22(31-18)37-11-10-34(2)3)15-7-4-13(5-8-15)29-21(36)30-14-6-9-17(24)16(12-14)23(25,26)27/h4-9,12H,10-11H2,1-3H3,(H2,28,32,33)(H2,29,30,36)
InChIKeyCFZGKMMYFIMEDO-UHFFFAOYSA-N
XLogP5.05
TPSA112.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.95
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-3-[4-[[4-[3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]propanamide
CID 162551505
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-(6-amino-8-ethenylpurin-9-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 11363485
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58659336
1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155005
tert-butyl N-[2-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-4-yl]oxyethyl]-N-methylcarbamate
CID 59725986
1-[4-(4-chloropyrimidin-2-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 91587376
1-[4-[2-[4-(dimethylamino)butylamino]ethyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23154917
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297610
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea
CID 162395679
1-[2,4-bis(dimethylamino)pyrimidin-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 91966399
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea
CID 71038616

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-[2-(dimethylamino)ethoxy]-3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-[2-(dimethylamino)ethoxy]-3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]urea (CID 162551454) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-[2-(dimethylamino)ethoxy]-3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-[2-(dimethylamino)ethoxy]-3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-[2-(dimethylamino)ethoxy]-3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]urea is CNc1[nH]nc2c1nc(OCCN(C)C)n2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-[2-(dimethylamino)ethoxy]-3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]urea?
The InChIKey is CFZGKMMYFIMEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N8O2/c1-28-19-18-20(33-32-19)35(22(31-18)37-11-10-34(2)3)15-7-4-13(5-8-15)29-21(36)30-14-6-9-17(24)16(12-14)23(25,26)27/h4-9,12H,10-11H2,1-3H3,(H2,28,32,33)(H2,29,30,36).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-[2-(dimethylamino)ethoxy]-3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-[2-(dimethylamino)ethoxy]-3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]urea has a molecular weight of 536.95 g/mol, XLogP of 5.05, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-[2-(dimethylamino)ethoxy]-3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]urea is sourced from PubChem (CID 162551454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).