N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(furan-2-yl)aniline

C18H21N3O — CID 68722074

IUPACN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(furan-2-yl)aniline
SMILESCC(C)(C)c1[nH]ncc1CNc1cccc(-c2ccco2)c1
InChIInChI=1S/C18H21N3O/c1-18(2,3)17-14(12-20-21-17)11-19-15-7-4-6-13(10-15)16-8-5-9-22-16/h4-10,12,19H,11H2,1-3H3,(H,20,21)
InChIKeyGRFGPVMNWAGLLV-UHFFFAOYSA-N
MW295.39 g/mol
LogP4.58
Rot. Bonds4

About N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(furan-2-yl)aniline

N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(furan-2-yl)aniline (PubChem CID 68722074) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(furan-2-yl)aniline.

Molecular Properties

Compound NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(furan-2-yl)aniline
PubChem CID68722074
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(furan-2-yl)aniline
SMILESCC(C)(C)c1[nH]ncc1CNc1cccc(-c2ccco2)c1
InChIInChI=1S/C18H21N3O/c1-18(2,3)17-14(12-20-21-17)11-19-15-7-4-6-13(10-15)16-8-5-9-22-16/h4-10,12,19H,11H2,1-3H3,(H,20,21)
InChIKeyGRFGPVMNWAGLLV-UHFFFAOYSA-N
XLogP4.58
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(furan-2-yl)aniline?
The IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(furan-2-yl)aniline (CID 68722074) is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(furan-2-yl)aniline.
What is the SMILES notation for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(furan-2-yl)aniline?
The canonical SMILES for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(furan-2-yl)aniline is CC(C)(C)c1[nH]ncc1CNc1cccc(-c2ccco2)c1.
What is the InChIKey of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(furan-2-yl)aniline?
The InChIKey is GRFGPVMNWAGLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-18(2,3)17-14(12-20-21-17)11-19-15-7-4-6-13(10-15)16-8-5-9-22-16/h4-10,12,19H,11H2,1-3H3,(H,20,21).
What are the key properties of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(furan-2-yl)aniline?
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(furan-2-yl)aniline has a molecular weight of 295.39 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(furan-2-yl)aniline is sourced from PubChem (CID 68722074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).