1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

C23H17ClF3N5O3 — CID 24959759

IUPAC1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1cc(Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C23H17ClF3N5O3/c1-14-13-20(32(31-14)19-7-3-2-5-17(19)24)34-21-18(6-4-12-28-21)30-22(33)29-15-8-10-16(11-9-15)35-23(25,26)27/h2-13H,1H3,(H2,29,30,33)
InChIKeyNKJVJLCYLHZBTQ-UHFFFAOYSA-N
MW503.87 g/mol
LogP6.56
Rot. Bonds6

About 1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 24959759) has the molecular formula C23H17ClF3N5O3 and a molecular weight of 503.87 g/mol. Its IUPAC name is 1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID24959759
Molecular FormulaC23H17ClF3N5O3
Molecular Weight503.87 g/mol
Exact Mass503.10
IUPAC Name1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1cc(Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C23H17ClF3N5O3/c1-14-13-20(32(31-14)19-7-3-2-5-17(19)24)34-21-18(6-4-12-28-21)30-22(33)29-15-8-10-16(11-9-15)35-23(25,26)27/h2-13H,1H3,(H2,29,30,33)
InChIKeyNKJVJLCYLHZBTQ-UHFFFAOYSA-N
XLogP6.56
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.87
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Gtpl-5804
CID 24958668
1-[2-[2-(3-Chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24959030
1-[2-[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24959398
1-[2-[2-(2-Ethylphenyl)-5-methylpyrazol-3-yl]oxypyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24960128
1-[3-Tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
CID 46197771
1-[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
CID 46197772
1-{2-Chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]urea
CID 52943828
N-(2-chlorophenyl)-N'-{4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}urea
CID 52944104
1-{2-Chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[2-(trifluoromethyl)pyridin-4-yl]urea
CID 52948666
1-[3-[6-(1-Methylpyrazol-4-yl)pyrazin-2-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122183086
US9902709, Comparative example 2
CID 66550618
1-[4-[3-Chloro-2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 91971317

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 24959759) is 1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is Cc1cc(Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is NKJVJLCYLHZBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O3/c1-14-13-20(32(31-14)19-7-3-2-5-17(19)24)34-21-18(6-4-12-28-21)30-22(33)29-15-8-10-16(11-9-15)35-23(25,26)27/h2-13H,1H3,(H2,29,30,33).
What are the key properties of 1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 503.87 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 24959759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).