[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]carbamic acid

C24H17ClF3N3O3 — CID 68553865

IUPAC[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C24H17ClF3N3O3/c25-20-3-1-2-4-21(20)31-18(13-22(30-31)24(26,27)28)14-34-19-11-7-16(8-12-19)15-5-9-17(10-6-15)29-23(32)33/h1-13,29H,14H2,(H,32,33)
InChIKeyFXMBYUDTXSORFL-UHFFFAOYSA-N
MW487.87 g/mol
LogP6.88
Rot. Bonds6

About [4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]carbamic acid

[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]carbamic acid (PubChem CID 68553865) has the molecular formula C24H17ClF3N3O3 and a molecular weight of 487.87 g/mol. Its IUPAC name is [4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]carbamic acid
PubChem CID68553865
Molecular FormulaC24H17ClF3N3O3
Molecular Weight487.87 g/mol
Exact Mass487.09
IUPAC Name[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C24H17ClF3N3O3/c25-20-3-1-2-4-21(20)31-18(13-22(30-31)24(26,27)28)14-34-19-11-7-16(8-12-19)15-5-9-17(10-6-15)29-23(32)33/h1-13,29H,14H2,(H,32,33)
InChIKeyFXMBYUDTXSORFL-UHFFFAOYSA-N
XLogP6.88
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.87
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]ethanone
CID 59240080
1-(2-chlorophenyl)-5-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazole
CID 59632580
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methoxyphenyl)benzamide
CID 59633353
1-(2-chlorophenyl)-5-(9H-fluoren-2-yloxymethyl)-3-(trifluoromethyl)pyrazole
CID 141219583
5-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-2-methyl-1,3-benzothiazole
CID 59240050
benzaldehyde;1-(2-chlorophenyl)-5-[(3-methoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole
CID 143695452
1-(2,6-dichlorophenyl)-5-[[4-(4-ethoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 59240292
N-cyclopropyl-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzamide
CID 59240401
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-yloxyphenyl)benzamide
CID 59631838
5-[[4-(3-chlorophenyl)phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole
CID 59240446
1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-(3,4,5-trifluorophenyl)phenoxy]methyl]pyrazole
CID 59240310
[2-chloro-5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone
CID 59240450

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]carbamic acid?
The IUPAC name of [4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]carbamic acid (CID 68553865) is [4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]carbamic acid.
What is the SMILES notation for [4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]carbamic acid?
The canonical SMILES for [4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]carbamic acid is O=C(O)Nc1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1.
What is the InChIKey of [4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]carbamic acid?
The InChIKey is FXMBYUDTXSORFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O3/c25-20-3-1-2-4-21(20)31-18(13-22(30-31)24(26,27)28)14-34-19-11-7-16(8-12-19)15-5-9-17(10-6-15)29-23(32)33/h1-13,29H,14H2,(H,32,33).
What are the key properties of [4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]carbamic acid?
[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]carbamic acid has a molecular weight of 487.87 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]carbamic acid is sourced from PubChem (CID 68553865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).