methyl 3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate

C27H20F3N5O3 — CID 118393994

IUPACmethyl 3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate
SMILESCOC(=O)c1ccc2nn(-c3ccccc3)c(NC(=O)c3ccc(C(F)(F)F)c(-c4ccn(C)n4)c3)c2c1
InChIInChI=1S/C27H20F3N5O3/c1-34-13-12-23(32-34)19-14-16(8-10-21(19)27(28,29)30)25(36)31-24-20-15-17(26(37)38-2)9-11-22(20)33-35(24)18-6-4-3-5-7-18/h3-15H,1-2H3,(H,31,36)
InChIKeyPGOWHCDFBKXMET-UHFFFAOYSA-N
MW519.48 g/mol
LogP5.48
Rot. Bonds5

About methyl 3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate

methyl 3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate (PubChem CID 118393994) has the molecular formula C27H20F3N5O3 and a molecular weight of 519.48 g/mol. Its IUPAC name is methyl 3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate
PubChem CID118393994
Molecular FormulaC27H20F3N5O3
Molecular Weight519.48 g/mol
Exact Mass519.15
IUPAC Namemethyl 3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate
SMILESCOC(=O)c1ccc2nn(-c3ccccc3)c(NC(=O)c3ccc(C(F)(F)F)c(-c4ccn(C)n4)c3)c2c1
InChIInChI=1S/C27H20F3N5O3/c1-34-13-12-23(32-34)19-14-16(8-10-21(19)27(28,29)30)25(36)31-24-20-15-17(26(37)38-2)9-11-22(20)33-35(24)18-6-4-3-5-7-18/h3-15H,1-2H3,(H,31,36)
InChIKeyPGOWHCDFBKXMET-UHFFFAOYSA-N
XLogP5.48
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate?
The IUPAC name of methyl 3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate (CID 118393994) is methyl 3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate?
The canonical SMILES for methyl 3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate is COC(=O)c1ccc2nn(-c3ccccc3)c(NC(=O)c3ccc(C(F)(F)F)c(-c4ccn(C)n4)c3)c2c1.
What is the InChIKey of methyl 3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate?
The InChIKey is PGOWHCDFBKXMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O3/c1-34-13-12-23(32-34)19-14-16(8-10-21(19)27(28,29)30)25(36)31-24-20-15-17(26(37)38-2)9-11-22(20)33-35(24)18-6-4-3-5-7-18/h3-15H,1-2H3,(H,31,36).
What are the key properties of methyl 3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate?
methyl 3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate has a molecular weight of 519.48 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate is sourced from PubChem (CID 118393994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).