[[4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxycyclohexyl]amino] 2,2,2-trifluoroacetate

C24H23ClF3N3O4 — CID 90199369

IUPAC[[4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxycyclohexyl]amino] 2,2,2-trifluoroacetate
SMILESCOc1ccccc1-n1nc(OC2CCC(NOC(=O)C(F)(F)F)CC2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClF3N3O4/c1-33-21-5-3-2-4-19(21)31-20(15-6-8-16(25)9-7-15)14-22(29-31)34-18-12-10-17(11-13-18)30-35-23(32)24(26,27)28/h2-9,14,17-18,30H,10-13H2,1H3
InChIKeyWXJJIZWCXRQCQW-UHFFFAOYSA-N
MW509.91 g/mol
LogP5.50
Rot. Bonds7

About [[4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxycyclohexyl]amino] 2,2,2-trifluoroacetate

[[4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxycyclohexyl]amino] 2,2,2-trifluoroacetate (PubChem CID 90199369) has the molecular formula C24H23ClF3N3O4 and a molecular weight of 509.91 g/mol. Its IUPAC name is [[4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxycyclohexyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxycyclohexyl]amino] 2,2,2-trifluoroacetate
PubChem CID90199369
Molecular FormulaC24H23ClF3N3O4
Molecular Weight509.91 g/mol
Exact Mass509.13
IUPAC Name[[4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxycyclohexyl]amino] 2,2,2-trifluoroacetate
SMILESCOc1ccccc1-n1nc(OC2CCC(NOC(=O)C(F)(F)F)CC2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClF3N3O4/c1-33-21-5-3-2-4-19(21)31-20(15-6-8-16(25)9-7-15)14-22(29-31)34-18-12-10-17(11-13-18)30-35-23(32)24(26,27)28/h2-9,14,17-18,30H,10-13H2,1H3
InChIKeyWXJJIZWCXRQCQW-UHFFFAOYSA-N
XLogP5.50
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.91
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-chlorophenyl)-1-(2-ethylphenyl)pyrazol-3-yl]oxypiperidine-1-carboxylic acid
CID 90200028
4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-(trifluoromethylsulfonyl)piperidine
CID 70687990
3,5-bis(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazole
CID 4575566
5-(4-chlorophenyl)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-(2-methoxyphenyl)pyrazole
CID 73291875
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-fluoro-3-methoxyphenyl)benzamide
CID 59632042
N-(5-chloro-2-methoxyphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide;molecular hydrogen
CID 161486575
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]benzamide
CID 59632310
4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzoic acid
CID 73292407
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]benzamide;molecular hydrogen
CID 160692375
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2,4-dimethoxyphenyl)benzamide;molecular hydrogen
CID 159249873
methyl 5-(3-cyclopropyloxyphenyl)-1-(2,5-dichlorophenyl)pyrazole-3-carboxylate
CID 154024643
4-[5-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]benzonitrile
CID 141141752

Frequently Asked Questions

What is the IUPAC name of [[4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxycyclohexyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxycyclohexyl]amino] 2,2,2-trifluoroacetate (CID 90199369) is [[4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxycyclohexyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxycyclohexyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxycyclohexyl]amino] 2,2,2-trifluoroacetate is COc1ccccc1-n1nc(OC2CCC(NOC(=O)C(F)(F)F)CC2)cc1-c1ccc(Cl)cc1.
What is the InChIKey of [[4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxycyclohexyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is WXJJIZWCXRQCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O4/c1-33-21-5-3-2-4-19(21)31-20(15-6-8-16(25)9-7-15)14-22(29-31)34-18-12-10-17(11-13-18)30-35-23(32)24(26,27)28/h2-9,14,17-18,30H,10-13H2,1H3.
What are the key properties of [[4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxycyclohexyl]amino] 2,2,2-trifluoroacetate?
[[4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxycyclohexyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 509.91 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxycyclohexyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90199369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).