4-[5-(2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline

C18H19N3O — CID 54853323

IUPAC4-[5-(2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline
SMILESCC(C)Oc1ccccc1-c1cc(-c2ccc(N)cc2)n[nH]1
InChIInChI=1S/C18H19N3O/c1-12(2)22-18-6-4-3-5-15(18)17-11-16(20-21-17)13-7-9-14(19)10-8-13/h3-12H,19H2,1-2H3,(H,20,21)
InChIKeyYQQQYQFMEWBODD-UHFFFAOYSA-N
MW293.37 g/mol
LogP4.11
Rot. Bonds4

About 4-[5-(2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline

4-[5-(2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline (PubChem CID 54853323) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-[5-(2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-(2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline
PubChem CID54853323
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name4-[5-(2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline
SMILESCC(C)Oc1ccccc1-c1cc(-c2ccc(N)cc2)n[nH]1
InChIInChI=1S/C18H19N3O/c1-12(2)22-18-6-4-3-5-15(18)17-11-16(20-21-17)13-7-9-14(19)10-8-13/h3-12H,19H2,1-2H3,(H,20,21)
InChIKeyYQQQYQFMEWBODD-UHFFFAOYSA-N
XLogP4.11
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline?
The IUPAC name of 4-[5-(2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline (CID 54853323) is 4-[5-(2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline.
What is the SMILES notation for 4-[5-(2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline?
The canonical SMILES for 4-[5-(2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline is CC(C)Oc1ccccc1-c1cc(-c2ccc(N)cc2)n[nH]1.
What is the InChIKey of 4-[5-(2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline?
The InChIKey is YQQQYQFMEWBODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-12(2)22-18-6-4-3-5-15(18)17-11-16(20-21-17)13-7-9-14(19)10-8-13/h3-12H,19H2,1-2H3,(H,20,21).
What are the key properties of 4-[5-(2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline?
4-[5-(2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline has a molecular weight of 293.37 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline is sourced from PubChem (CID 54853323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).