1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]phenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(3-methylphenyl)urea

C89H83Cl3F2N28O4 — CID 158208691

IUPAC1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]phenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCCN1C=C(c2cccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)C(c2ccnc(N)n2)N1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3F)c2)c(-c2ccnc(N)n2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(F)cc3)c2)c(-c2ccnc(N)n2)n1.CCn1cc(-c2cccc(NC(=O)Nc3cccc(C)c3)c2)c(-c2ccnc(N)n2)n1
InChIInChI=1S/C23H23N7O.C22H21Cl2N7O.C22H19ClFN7O.C22H20FN7O/c1-3-30-14-19(21(29-30)20-10-11-25-22(24)28-20)16-7-5-9-18(13-16)27-23(31)26-17-8-4-6-15(2)12-17;1-2-31-12-16(20(30-31)19-8-9-26-21(25)29-19)13-4-3-5-14(10-13)27-22(32)28-15-6-7-17(23)18(24)11-15;1-2-31-12-16(20(30-31)19-8-9-26-21(25)28-19)13-4-3-5-15(10-13)27-22(32)29-18-7-6-14(23)11-17(18)24;1-2-30-13-18(20(29-30)19-10-11-25-21(24)28-19)14-4-3-5-17(12-14)27-22(31)26-16-8-6-15(23)7-9-16/h4-14H,3H2,1-2H3,(H2,24,25,28)(H2,26,27,31);3-12,20,30H,2H2,1H3,(H2,25,26,29)(H2,27,28,32);3-12H,2H2,1H3,(H2,25,26,28)(H2,27,29,32);3-13H,2H2,1H3,(H2,24,25,28)(H2,26,27,31)
InChIKeyGBUMEFRYSYFFDG-UHFFFAOYSA-N
MW1753.19 g/mol
LogP18.93
Rot. Bonds20

About 1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]phenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(3-methylphenyl)urea

1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]phenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 158208691) has the molecular formula C89H83Cl3F2N28O4 and a molecular weight of 1753.19 g/mol. Its IUPAC name is 1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]phenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]phenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(3-methylphenyl)urea
PubChem CID158208691
Molecular FormulaC89H83Cl3F2N28O4
Molecular Weight1753.19 g/mol
Exact Mass1750.62
IUPAC Name1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]phenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCCN1C=C(c2cccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)C(c2ccnc(N)n2)N1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3F)c2)c(-c2ccnc(N)n2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(F)cc3)c2)c(-c2ccnc(N)n2)n1.CCn1cc(-c2cccc(NC(=O)Nc3cccc(C)c3)c2)c(-c2ccnc(N)n2)n1
InChIInChI=1S/C23H23N7O.C22H21Cl2N7O.C22H19ClFN7O.C22H20FN7O/c1-3-30-14-19(21(29-30)20-10-11-25-22(24)28-20)16-7-5-9-18(13-16)27-23(31)26-17-8-4-6-15(2)12-17;1-2-31-12-16(20(30-31)19-8-9-26-21(25)29-19)13-4-3-5-14(10-13)27-22(32)28-15-6-7-17(23)18(24)11-15;1-2-31-12-16(20(30-31)19-8-9-26-21(25)28-19)13-4-3-5-15(10-13)27-22(32)29-18-7-6-14(23)11-17(18)24;1-2-30-13-18(20(29-30)19-10-11-25-21(24)28-19)14-4-3-5-17(12-14)27-22(31)26-16-8-6-15(23)7-9-16/h4-14H,3H2,1-2H3,(H2,24,25,28)(H2,26,27,31);3-12,20,30H,2H2,1H3,(H2,25,26,29)(H2,27,28,32);3-12H,2H2,1H3,(H2,25,26,28)(H2,27,29,32);3-13H,2H2,1H3,(H2,24,25,28)(H2,26,27,31)
InChIKeyGBUMEFRYSYFFDG-UHFFFAOYSA-N
XLogP18.93
TPSA440.45 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001753.19
LogP ≤ 518.93
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

Analyze 1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]phenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(3-methylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]phenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]phenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(3-methylphenyl)urea (CID 158208691) is 1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]phenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]phenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]phenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(3-methylphenyl)urea is CCN1C=C(c2cccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)C(c2ccnc(N)n2)N1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3F)c2)c(-c2ccnc(N)n2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(F)cc3)c2)c(-c2ccnc(N)n2)n1.CCn1cc(-c2cccc(NC(=O)Nc3cccc(C)c3)c2)c(-c2ccnc(N)n2)n1.
What is the InChIKey of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]phenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is GBUMEFRYSYFFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O.C22H21Cl2N7O.C22H19ClFN7O.C22H20FN7O/c1-3-30-14-19(21(29-30)20-10-11-25-22(24)28-20)16-7-5-9-18(13-16)27-23(31)26-17-8-4-6-15(2)12-17;1-2-31-12-16(20(30-31)19-8-9-26-21(25)29-19)13-4-3-5-14(10-13)27-22(32)28-15-6-7-17(23)18(24)11-15;1-2-31-12-16(20(30-31)19-8-9-26-21(25)28-19)13-4-3-5-15(10-13)27-22(32)29-18-7-6-14(23)11-17(18)24;1-2-30-13-18(20(29-30)19-10-11-25-21(24)28-19)14-4-3-5-17(12-14)27-22(31)26-16-8-6-15(23)7-9-16/h4-14H,3H2,1-2H3,(H2,24,25,28)(H2,26,27,31);3-12,20,30H,2H2,1H3,(H2,25,26,29)(H2,27,28,32);3-12H,2H2,1H3,(H2,25,26,28)(H2,27,29,32);3-13H,2H2,1H3,(H2,24,25,28)(H2,26,27,31).
What are the key properties of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]phenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(3-methylphenyl)urea?
1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]phenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 1753.19 g/mol, XLogP of 18.93, 20 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]phenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 158208691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).