1-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C24H19F3N4O2 — CID 5059313

IUPAC1-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(-c2cnn(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c2)cc1
InChIInChI=1S/C24H19F3N4O2/c1-33-22-11-5-16(6-12-22)17-14-28-31(15-17)21-9-7-19(8-10-21)29-23(32)30-20-4-2-3-18(13-20)24(25,26)27/h2-15H,1H3,(H2,29,30,32)
InChIKeyAUUNAMDTZKJRDB-UHFFFAOYSA-N
MW452.44 g/mol
LogP6.21
Rot. Bonds5

About 1-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 5059313) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is 1-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID5059313
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name1-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(-c2cnn(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c2)cc1
InChIInChI=1S/C24H19F3N4O2/c1-33-22-11-5-16(6-12-22)17-14-28-31(15-17)21-9-7-19(8-10-21)29-23(32)30-20-4-2-3-18(13-20)24(25,26)27/h2-15H,1H3,(H2,29,30,32)
InChIKeyAUUNAMDTZKJRDB-UHFFFAOYSA-N
XLogP6.21
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-Difluoro-phenyl)-3-[3-(4-fluoro-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-urea
CID 11588889
N-(2-methoxyphenyl)-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea
CID 2812809
3-(4-fluorophenyl)-4-[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole
CID 57399423
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 71654895
1-(2,3-Dihydro-1-benzofuran-5-yl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
CID 2812807
1-[(4-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68566333
4-fluoro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
CID 70688464
N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline
CID 70690534
(Z)-N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2295078
1-[(4-Ethylphenyl)methyl]-3-(3-fluoro-4-methylphenyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-YL]methyl}urea
CID 16016723
(Z)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-phenylprop-2-enamide
CID 70694590
1-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea
CID 118715495

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 5059313) is 1-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is COc1ccc(-c2cnn(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c2)cc1.
What is the InChIKey of 1-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is AUUNAMDTZKJRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c1-33-22-11-5-16(6-12-22)17-14-28-31(15-17)21-9-7-19(8-10-21)29-23(32)30-20-4-2-3-18(13-20)24(25,26)27/h2-15H,1H3,(H2,29,30,32).
What are the key properties of 1-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 452.44 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 5059313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).