methyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate

C23H20F3N5O3 — CID 46216604

IUPACmethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)nn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C23H20F3N5O3/c1-13-10-30(12-27-13)18-5-4-15(8-20(18)33-2)28-21-9-19(23(32)34-3)31(29-21)11-14-6-16(24)22(26)17(25)7-14/h4-10,12H,11H2,1-3H3,(H,28,29)
InChIKeyPASLJKQNLUOBRM-UHFFFAOYSA-N
MW471.44 g/mol
LogP4.38
Rot. Bonds7

About methyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate

methyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate (PubChem CID 46216604) has the molecular formula C23H20F3N5O3 and a molecular weight of 471.44 g/mol. Its IUPAC name is methyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate
PubChem CID46216604
Molecular FormulaC23H20F3N5O3
Molecular Weight471.44 g/mol
Exact Mass471.15
IUPAC Namemethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)nn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C23H20F3N5O3/c1-13-10-30(12-27-13)18-5-4-15(8-20(18)33-2)28-21-9-19(23(32)34-3)31(29-21)11-14-6-16(24)22(26)17(25)7-14/h4-10,12H,11H2,1-3H3,(H,28,29)
InChIKeyPASLJKQNLUOBRM-UHFFFAOYSA-N
XLogP4.38
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridine-3-carboxylate
CID 70271568
4-bromo-2-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
CID 70269858
methyl 4-[(4-chlorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazine-2-carboxylate
CID 59278681
N-[5-hydroxy-1-[(3,4,5-trifluorophenyl)methyl]piperidin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
CID 52936020
6-(difluoromethyl)-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
CID 70269866
6-cyclopropyl-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
CID 70270905
methyl 1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[3,2-c]pyridine-2-carboxylate
CID 58110637
1-[(4-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine
CID 46214068
methyl (Z)-4-amino-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]imino-2-[(3,4,5-trifluorophenyl)methylamino]but-2-enoate
CID 143985882
ethyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 25107424
2-[3,5-bis(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]acetamide
CID 72543944
1-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]urea
CID 24855699

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate?
The IUPAC name of methyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate (CID 46216604) is methyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate is COC(=O)c1cc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)nn1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of methyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate?
The InChIKey is PASLJKQNLUOBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O3/c1-13-10-30(12-27-13)18-5-4-15(8-20(18)33-2)28-21-9-19(23(32)34-3)31(29-21)11-14-6-16(24)22(26)17(25)7-14/h4-10,12H,11H2,1-3H3,(H,28,29).
What are the key properties of methyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate?
methyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate has a molecular weight of 471.44 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate is sourced from PubChem (CID 46216604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).