ethyl 6-[4-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-1H-indazole-3-carboxylate

C28H22F3N5O4 — CID 46234713

IUPACethyl 6-[4-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4cnn(-c5ccc(OC)cc5)c4C(F)(F)F)cc3)ccc12
InChIInChI=1S/C28H22F3N5O4/c1-3-40-27(38)24-21-13-6-17(14-23(21)34-35-24)16-4-7-18(8-5-16)33-26(37)22-15-32-36(25(22)28(29,30)31)19-9-11-20(39-2)12-10-19/h4-15H,3H2,1-2H3,(H,33,37)(H,34,35)
InChIKeyNSZRPVGRAHETKA-UHFFFAOYSA-N
MW549.51 g/mol
LogP5.87
Rot. Bonds7

About ethyl 6-[4-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-1H-indazole-3-carboxylate

ethyl 6-[4-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-1H-indazole-3-carboxylate (PubChem CID 46234713) has the molecular formula C28H22F3N5O4 and a molecular weight of 549.51 g/mol. Its IUPAC name is ethyl 6-[4-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-1H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-1H-indazole-3-carboxylate
PubChem CID46234713
Molecular FormulaC28H22F3N5O4
Molecular Weight549.51 g/mol
Exact Mass549.16
IUPAC Nameethyl 6-[4-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4cnn(-c5ccc(OC)cc5)c4C(F)(F)F)cc3)ccc12
InChIInChI=1S/C28H22F3N5O4/c1-3-40-27(38)24-21-13-6-17(14-23(21)34-35-24)16-4-7-18(8-5-16)33-26(37)22-15-32-36(25(22)28(29,30)31)19-9-11-20(39-2)12-10-19/h4-15H,3H2,1-2H3,(H,33,37)(H,34,35)
InChIKeyNSZRPVGRAHETKA-UHFFFAOYSA-N
XLogP5.87
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.51
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-1H-indazole-3-carboxylate?
The IUPAC name of ethyl 6-[4-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-1H-indazole-3-carboxylate (CID 46234713) is ethyl 6-[4-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-1H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-1H-indazole-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-1H-indazole-3-carboxylate is CCOC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4cnn(-c5ccc(OC)cc5)c4C(F)(F)F)cc3)ccc12.
What is the InChIKey of ethyl 6-[4-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-1H-indazole-3-carboxylate?
The InChIKey is NSZRPVGRAHETKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O4/c1-3-40-27(38)24-21-13-6-17(14-23(21)34-35-24)16-4-7-18(8-5-16)33-26(37)22-15-32-36(25(22)28(29,30)31)19-9-11-20(39-2)12-10-19/h4-15H,3H2,1-2H3,(H,33,37)(H,34,35).
What are the key properties of ethyl 6-[4-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-1H-indazole-3-carboxylate?
ethyl 6-[4-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-1H-indazole-3-carboxylate has a molecular weight of 549.51 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-1H-indazole-3-carboxylate is sourced from PubChem (CID 46234713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).