1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid

C23H28F2N4O2 — CID 18994974

IUPAC1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid
SMILESCCCCc1nc(C(F)(F)CCCC)nn1Cc1ccc(-n2cccc2C(=O)O)cc1
InChIInChI=1S/C23H28F2N4O2/c1-3-5-9-20-26-22(23(24,25)14-6-4-2)27-29(20)16-17-10-12-18(13-11-17)28-15-7-8-19(28)21(30)31/h7-8,10-13,15H,3-6,9,14,16H2,1-2H3,(H,30,31)
InChIKeyQDLJYORBXNCHNG-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.44
Rot. Bonds11

About 1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid

1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid (PubChem CID 18994974) has the molecular formula C23H28F2N4O2 and a molecular weight of 430.50 g/mol. Its IUPAC name is 1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid
PubChem CID18994974
Molecular FormulaC23H28F2N4O2
Molecular Weight430.50 g/mol
Exact Mass430.22
IUPAC Name1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid
SMILESCCCCc1nc(C(F)(F)CCCC)nn1Cc1ccc(-n2cccc2C(=O)O)cc1
InChIInChI=1S/C23H28F2N4O2/c1-3-5-9-20-26-22(23(24,25)14-6-4-2)27-29(20)16-17-10-12-18(13-11-17)28-15-7-8-19(28)21(30)31/h7-8,10-13,15H,3-6,9,14,16H2,1-2H3,(H,30,31)
InChIKeyQDLJYORBXNCHNG-UHFFFAOYSA-N
XLogP5.44
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid (CID 18994974) is 1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid is CCCCc1nc(C(F)(F)CCCC)nn1Cc1ccc(-n2cccc2C(=O)O)cc1.
What is the InChIKey of 1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid?
The InChIKey is QDLJYORBXNCHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O2/c1-3-5-9-20-26-22(23(24,25)14-6-4-2)27-29(20)16-17-10-12-18(13-11-17)28-15-7-8-19(28)21(30)31/h7-8,10-13,15H,3-6,9,14,16H2,1-2H3,(H,30,31).
What are the key properties of 1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid?
1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid has a molecular weight of 430.50 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 18994974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).