tert-butyl-[4-[1-(3-cyano-4-fluorophenyl)pyrazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid

C24H23FN4O2 — CID 67207863

IUPACtert-butyl-[4-[1-(3-cyano-4-fluorophenyl)pyrazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCc2c(-c3ccn(-c4ccc(F)c(C#N)c4)n3)cccc21
InChIInChI=1S/C24H23FN4O2/c1-24(2,3)29(23(30)31)22-10-8-17-18(5-4-6-19(17)22)21-11-12-28(27-21)16-7-9-20(25)15(13-16)14-26/h4-7,9,11-13,22H,8,10H2,1-3H3,(H,30,31)
InChIKeyDXHKDUKOUQYNEU-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.32
Rot. Bonds3

About tert-butyl-[4-[1-(3-cyano-4-fluorophenyl)pyrazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid

tert-butyl-[4-[1-(3-cyano-4-fluorophenyl)pyrazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid (PubChem CID 67207863) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is tert-butyl-[4-[1-(3-cyano-4-fluorophenyl)pyrazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-[1-(3-cyano-4-fluorophenyl)pyrazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
PubChem CID67207863
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Nametert-butyl-[4-[1-(3-cyano-4-fluorophenyl)pyrazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCc2c(-c3ccn(-c4ccc(F)c(C#N)c4)n3)cccc21
InChIInChI=1S/C24H23FN4O2/c1-24(2,3)29(23(30)31)22-10-8-17-18(5-4-6-19(17)22)21-11-12-28(27-21)16-7-9-20(25)15(13-16)14-26/h4-7,9,11-13,22H,8,10H2,1-3H3,(H,30,31)
InChIKeyDXHKDUKOUQYNEU-UHFFFAOYSA-N
XLogP5.32
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[1-(3-cyano-4-fluorophenyl)pyrazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The IUPAC name of tert-butyl-[4-[1-(3-cyano-4-fluorophenyl)pyrazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid (CID 67207863) is tert-butyl-[4-[1-(3-cyano-4-fluorophenyl)pyrazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-[1-(3-cyano-4-fluorophenyl)pyrazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The canonical SMILES for tert-butyl-[4-[1-(3-cyano-4-fluorophenyl)pyrazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCc2c(-c3ccn(-c4ccc(F)c(C#N)c4)n3)cccc21.
What is the InChIKey of tert-butyl-[4-[1-(3-cyano-4-fluorophenyl)pyrazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The InChIKey is DXHKDUKOUQYNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-24(2,3)29(23(30)31)22-10-8-17-18(5-4-6-19(17)22)21-11-12-28(27-21)16-7-9-20(25)15(13-16)14-26/h4-7,9,11-13,22H,8,10H2,1-3H3,(H,30,31).
What are the key properties of tert-butyl-[4-[1-(3-cyano-4-fluorophenyl)pyrazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
tert-butyl-[4-[1-(3-cyano-4-fluorophenyl)pyrazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid has a molecular weight of 418.47 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[1-(3-cyano-4-fluorophenyl)pyrazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid is sourced from PubChem (CID 67207863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).