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

C20H19F3N4O4 — CID 117076670

IUPAC1-[(4-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N4O2.C2HF3O2/c1-24-17-8-2-13(3-9-17)10-19-18(23)22-16-6-4-14(5-7-16)15-11-20-21-12-15;3-2(4,5)1(6)7/h2-9,11-12H,10H2,1H3,(H,20,21)(H2,19,22,23);(H,6,7)
InChIKeyAZSSZVXAVAVTKI-UHFFFAOYSA-N
MW436.39 g/mol
LogP4.04
Rot. Bonds5

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

1-[(4-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 117076670) has the molecular formula C20H19F3N4O4 and a molecular weight of 436.39 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID117076670
Molecular FormulaC20H19F3N4O4
Molecular Weight436.39 g/mol
Exact Mass436.14
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N4O2.C2HF3O2/c1-24-17-8-2-13(3-9-17)10-19-18(23)22-16-6-4-14(5-7-16)15-11-20-21-12-15;3-2(4,5)1(6)7/h2-9,11-12H,10H2,1H3,(H,20,21)(H2,19,22,23);(H,6,7)
InChIKeyAZSSZVXAVAVTKI-UHFFFAOYSA-N
XLogP4.04
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-1H-indazol-4-yl-1-{[4-(trifluoromethoxy)phenyl]methyl}urea
CID 11382514
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-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
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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 117076670) is 1-[(4-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid is COc1ccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is AZSSZVXAVAVTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2.C2HF3O2/c1-24-17-8-2-13(3-9-17)10-19-18(23)22-16-6-4-14(5-7-16)15-11-20-21-12-15;3-2(4,5)1(6)7/h2-9,11-12H,10H2,1H3,(H,20,21)(H2,19,22,23);(H,6,7).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
1-[(4-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 436.39 g/mol, XLogP of 4.04, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).