1-(3-chlorophenyl)-3-[4-(1,3-dimethylindazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid

C24H20ClF3N4O3 — CID 90882051

IUPAC1-(3-chlorophenyl)-3-[4-(1,3-dimethylindazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCc1nn(C)c2cccc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19ClN4O.C2HF3O2/c1-14-21-19(7-4-8-20(21)27(2)26-14)15-9-11-17(12-10-15)24-22(28)25-18-6-3-5-16(23)13-18;3-2(4,5)1(6)7/h3-13H,1-2H3,(H2,24,25,28);(H,6,7)
InChIKeyWNUQCGRLEYERNJ-UHFFFAOYSA-N
MW504.90 g/mol
LogP6.48
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[4-(1,3-dimethylindazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid

1-(3-chlorophenyl)-3-[4-(1,3-dimethylindazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 90882051) has the molecular formula C24H20ClF3N4O3 and a molecular weight of 504.90 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-(1,3-dimethylindazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-(1,3-dimethylindazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID90882051
Molecular FormulaC24H20ClF3N4O3
Molecular Weight504.90 g/mol
Exact Mass504.12
IUPAC Name1-(3-chlorophenyl)-3-[4-(1,3-dimethylindazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCc1nn(C)c2cccc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19ClN4O.C2HF3O2/c1-14-21-19(7-4-8-20(21)27(2)26-14)15-9-11-17(12-10-15)24-22(28)25-18-6-3-5-16(23)13-18;3-2(4,5)1(6)7/h3-13H,1-2H3,(H2,24,25,28);(H,6,7)
InChIKeyWNUQCGRLEYERNJ-UHFFFAOYSA-N
XLogP6.48
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.90
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-amino-1-[2-(dimethylamino)ethyl]indazol-4-yl]phenyl]-3-(3-chlorophenyl)urea
CID 66680336
1-(3-chlorophenyl)-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
CID 86344311
1-[4-(3-amino-1-methylindazol-4-yl)phenyl]-3-(2-methylphenyl)urea
CID 11485553
1-(3-chlorophenyl)-3-(2,5-dimethylpyrazol-3-yl)urea
CID 47363703
1-[4-(3-amino-1,2-benzothiazol-4-yl)phenyl]-3-(3-chlorophenyl)urea
CID 66681363
4-[(3-chlorophenyl)carbamoylamino]-1-methylpyrazole-5-carboxylic acid
CID 19447892
1-(3-chlorophenyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108812972
N-(3-chlorophenyl)-1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 166199194
3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67198510
1-(3-chlorophenyl)-3-(1-methylindol-3-yl)urea
CID 40519573
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea
CID 46381124
CID 168763640
CID 168763640

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-(1,3-dimethylindazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-(1,3-dimethylindazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 90882051) is 1-(3-chlorophenyl)-3-[4-(1,3-dimethylindazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-(1,3-dimethylindazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-(1,3-dimethylindazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid is Cc1nn(C)c2cccc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-(1,3-dimethylindazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is WNUQCGRLEYERNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O.C2HF3O2/c1-14-21-19(7-4-8-20(21)27(2)26-14)15-9-11-17(12-10-15)24-22(28)25-18-6-3-5-16(23)13-18;3-2(4,5)1(6)7/h3-13H,1-2H3,(H2,24,25,28);(H,6,7).
What are the key properties of 1-(3-chlorophenyl)-3-[4-(1,3-dimethylindazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
1-(3-chlorophenyl)-3-[4-(1,3-dimethylindazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 504.90 g/mol, XLogP of 6.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-(1,3-dimethylindazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90882051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).