tert-butyl N-[[3-[1-(1-benzylpyrazol-4-yl)pyrazol-4-yl]-5-fluorophenyl]methyl]carbamate

C25H26FN5O2 — CID 170765739

IUPACtert-butyl N-[[3-[1-(1-benzylpyrazol-4-yl)pyrazol-4-yl]-5-fluorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(F)cc(-c2cnn(-c3cnn(Cc4ccccc4)c3)c2)c1
InChIInChI=1S/C25H26FN5O2/c1-25(2,3)33-24(32)27-12-19-9-20(11-22(26)10-19)21-13-29-31(16-21)23-14-28-30(17-23)15-18-7-5-4-6-8-18/h4-11,13-14,16-17H,12,15H2,1-3H3,(H,27,32)
InChIKeyIOHBCDARCLTQJW-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.95
Rot. Bonds6

About tert-butyl N-[[3-[1-(1-benzylpyrazol-4-yl)pyrazol-4-yl]-5-fluorophenyl]methyl]carbamate

tert-butyl N-[[3-[1-(1-benzylpyrazol-4-yl)pyrazol-4-yl]-5-fluorophenyl]methyl]carbamate (PubChem CID 170765739) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is tert-butyl N-[[3-[1-(1-benzylpyrazol-4-yl)pyrazol-4-yl]-5-fluorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[1-(1-benzylpyrazol-4-yl)pyrazol-4-yl]-5-fluorophenyl]methyl]carbamate
PubChem CID170765739
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Nametert-butyl N-[[3-[1-(1-benzylpyrazol-4-yl)pyrazol-4-yl]-5-fluorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(F)cc(-c2cnn(-c3cnn(Cc4ccccc4)c3)c2)c1
InChIInChI=1S/C25H26FN5O2/c1-25(2,3)33-24(32)27-12-19-9-20(11-22(26)10-19)21-13-29-31(16-21)23-14-28-30(17-23)15-18-7-5-4-6-8-18/h4-11,13-14,16-17H,12,15H2,1-3H3,(H,27,32)
InChIKeyIOHBCDARCLTQJW-UHFFFAOYSA-N
XLogP4.95
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[1-(1-benzylpyrazol-4-yl)pyrazol-4-yl]-5-fluorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[1-(1-benzylpyrazol-4-yl)pyrazol-4-yl]-5-fluorophenyl]methyl]carbamate (CID 170765739) is tert-butyl N-[[3-[1-(1-benzylpyrazol-4-yl)pyrazol-4-yl]-5-fluorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[1-(1-benzylpyrazol-4-yl)pyrazol-4-yl]-5-fluorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[1-(1-benzylpyrazol-4-yl)pyrazol-4-yl]-5-fluorophenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(F)cc(-c2cnn(-c3cnn(Cc4ccccc4)c3)c2)c1.
What is the InChIKey of tert-butyl N-[[3-[1-(1-benzylpyrazol-4-yl)pyrazol-4-yl]-5-fluorophenyl]methyl]carbamate?
The InChIKey is IOHBCDARCLTQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-25(2,3)33-24(32)27-12-19-9-20(11-22(26)10-19)21-13-29-31(16-21)23-14-28-30(17-23)15-18-7-5-4-6-8-18/h4-11,13-14,16-17H,12,15H2,1-3H3,(H,27,32).
What are the key properties of tert-butyl N-[[3-[1-(1-benzylpyrazol-4-yl)pyrazol-4-yl]-5-fluorophenyl]methyl]carbamate?
tert-butyl N-[[3-[1-(1-benzylpyrazol-4-yl)pyrazol-4-yl]-5-fluorophenyl]methyl]carbamate has a molecular weight of 447.51 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[1-(1-benzylpyrazol-4-yl)pyrazol-4-yl]-5-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 170765739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).