tert-butyl 4-(4-cyanophenyl)-2,5-dimethyl-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrrole-3-carboxylate

C23H23F3N4O2 — CID 69416497

IUPACtert-butyl 4-(4-cyanophenyl)-2,5-dimethyl-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrrole-3-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)c(-c2ccc(C#N)cc2)c(C)n1Cc1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C23H23F3N4O2/c1-13-19(16-8-6-15(11-27)7-9-16)20(21(31)32-22(3,4)5)14(2)30(13)12-17-10-18(29-28-17)23(24,25)26/h6-10H,12H2,1-5H3,(H,28,29)
InChIKeyGCVROYZDXNIFBA-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.39
Rot. Bonds4

About tert-butyl 4-(4-cyanophenyl)-2,5-dimethyl-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrrole-3-carboxylate

tert-butyl 4-(4-cyanophenyl)-2,5-dimethyl-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrrole-3-carboxylate (PubChem CID 69416497) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is tert-butyl 4-(4-cyanophenyl)-2,5-dimethyl-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-cyanophenyl)-2,5-dimethyl-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrrole-3-carboxylate
PubChem CID69416497
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Nametert-butyl 4-(4-cyanophenyl)-2,5-dimethyl-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrrole-3-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)c(-c2ccc(C#N)cc2)c(C)n1Cc1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C23H23F3N4O2/c1-13-19(16-8-6-15(11-27)7-9-16)20(21(31)32-22(3,4)5)14(2)30(13)12-17-10-18(29-28-17)23(24,25)26/h6-10H,12H2,1-5H3,(H,28,29)
InChIKeyGCVROYZDXNIFBA-UHFFFAOYSA-N
XLogP5.39
TPSA83.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-cyanophenyl)-2,5-dimethyl-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrrole-3-carboxylate?
The IUPAC name of tert-butyl 4-(4-cyanophenyl)-2,5-dimethyl-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrrole-3-carboxylate (CID 69416497) is tert-butyl 4-(4-cyanophenyl)-2,5-dimethyl-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-cyanophenyl)-2,5-dimethyl-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 4-(4-cyanophenyl)-2,5-dimethyl-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrrole-3-carboxylate is Cc1c(C(=O)OC(C)(C)C)c(-c2ccc(C#N)cc2)c(C)n1Cc1cc(C(F)(F)F)n[nH]1.
What is the InChIKey of tert-butyl 4-(4-cyanophenyl)-2,5-dimethyl-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrrole-3-carboxylate?
The InChIKey is GCVROYZDXNIFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-13-19(16-8-6-15(11-27)7-9-16)20(21(31)32-22(3,4)5)14(2)30(13)12-17-10-18(29-28-17)23(24,25)26/h6-10H,12H2,1-5H3,(H,28,29).
What are the key properties of tert-butyl 4-(4-cyanophenyl)-2,5-dimethyl-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrrole-3-carboxylate?
tert-butyl 4-(4-cyanophenyl)-2,5-dimethyl-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrrole-3-carboxylate has a molecular weight of 444.46 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-cyanophenyl)-2,5-dimethyl-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 69416497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).