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

C21H21F3N4O4 — CID 117077949

IUPAC1-[(3-methoxyphenyl)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNC(=O)Nc2ccc(-c3cnn(C)c3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N4O2.C2HF3O2/c1-23-13-16(12-21-23)15-6-8-17(9-7-15)22-19(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,(H2,20,22,24);(H,6,7)
InChIKeyLAYOJMHGUSCVNE-UHFFFAOYSA-N
MW450.42 g/mol
LogP4.05
Rot. Bonds5

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

1-[(3-methoxyphenyl)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 117077949) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID117077949
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Name1-[(3-methoxyphenyl)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNC(=O)Nc2ccc(-c3cnn(C)c3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N4O2.C2HF3O2/c1-23-13-16(12-21-23)15-6-8-17(9-7-15)22-19(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,(H2,20,22,24);(H,6,7)
InChIKeyLAYOJMHGUSCVNE-UHFFFAOYSA-N
XLogP4.05
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(3-methoxyphenyl)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 45380655
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
1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68563058
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
1-cyclopropyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68566291
1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68566531
1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68568011
1-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 70896888
3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-1H-pyrazol-1-yl]methyl}phenyl)propanoic acid
CID 23647518
1-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68521380

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 117077949) is 1-[(3-methoxyphenyl)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid is COc1cccc(CNC(=O)Nc2ccc(-c3cnn(C)c3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is LAYOJMHGUSCVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2.C2HF3O2/c1-23-13-16(12-21-23)15-6-8-17(9-7-15)22-19(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,(H2,20,22,24);(H,6,7).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
1-[(3-methoxyphenyl)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 450.42 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).