3-[(3-methoxyphenyl)methyl]-1-methyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid

C21H21F3N4O4 — CID 117077951

IUPAC3-[(3-methoxyphenyl)methyl]-1-methyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNC(=O)N(C)c2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N4O2.C2HF3O2/c1-23(17-8-6-15(7-9-17)16-12-21-22-13-16)19(24)20-11-14-4-3-5-18(10-14)25-2;3-2(4,5)1(6)7/h3-10,12-13H,11H2,1-2H3,(H,20,24)(H,21,22);(H,6,7)
InChIKeyKXHMJHPKBNJHOA-UHFFFAOYSA-N
MW450.42 g/mol
LogP4.06
Rot. Bonds5

About 3-[(3-methoxyphenyl)methyl]-1-methyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid

3-[(3-methoxyphenyl)methyl]-1-methyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 117077951) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl]-1-methyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl]-1-methyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID117077951
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Name3-[(3-methoxyphenyl)methyl]-1-methyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNC(=O)N(C)c2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N4O2.C2HF3O2/c1-23(17-8-6-15(7-9-17)16-12-21-22-13-16)19(24)20-11-14-4-3-5-18(10-14)25-2;3-2(4,5)1(6)7/h3-10,12-13H,11H2,1-2H3,(H,20,24)(H,21,22);(H,6,7)
InChIKeyKXHMJHPKBNJHOA-UHFFFAOYSA-N
XLogP4.06
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 45380476
1-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 45380655
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea
CID 45381939
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea
CID 46947635
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68517263
1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68560854
3-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea
CID 68562824
1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68563058
3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]urea
CID 68563409
1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 68563884
1-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68564802
1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 68566096

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl]-1-methyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(3-methoxyphenyl)methyl]-1-methyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 117077951) is 3-[(3-methoxyphenyl)methyl]-1-methyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl]-1-methyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl]-1-methyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid is COc1cccc(CNC(=O)N(C)c2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl]-1-methyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is KXHMJHPKBNJHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2.C2HF3O2/c1-23(17-8-6-15(7-9-17)16-12-21-22-13-16)19(24)20-11-14-4-3-5-18(10-14)25-2;3-2(4,5)1(6)7/h3-10,12-13H,11H2,1-2H3,(H,20,24)(H,21,22);(H,6,7).
What are the key properties of 3-[(3-methoxyphenyl)methyl]-1-methyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
3-[(3-methoxyphenyl)methyl]-1-methyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 450.42 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methyl]-1-methyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).