3-(1-tert-butyl-5-methylpyrazol-4-yl)aniline

C14H19N3 — CID 105487112

IUPAC3-(1-tert-butyl-5-methylpyrazol-4-yl)aniline
SMILESCc1c(-c2cccc(N)c2)cnn1C(C)(C)C
InChIInChI=1S/C14H19N3/c1-10-13(9-16-17(10)14(2,3)4)11-6-5-7-12(15)8-11/h5-9H,15H2,1-4H3
InChIKeyHXZVPPCIVSODOE-UHFFFAOYSA-N
MW229.33 g/mol
LogP3.20
Rot. Bonds1

About 3-(1-tert-butyl-5-methylpyrazol-4-yl)aniline

3-(1-tert-butyl-5-methylpyrazol-4-yl)aniline (PubChem CID 105487112) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 3-(1-tert-butyl-5-methylpyrazol-4-yl)aniline.

Molecular Properties

Compound Name3-(1-tert-butyl-5-methylpyrazol-4-yl)aniline
PubChem CID105487112
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name3-(1-tert-butyl-5-methylpyrazol-4-yl)aniline
SMILESCc1c(-c2cccc(N)c2)cnn1C(C)(C)C
InChIInChI=1S/C14H19N3/c1-10-13(9-16-17(10)14(2,3)4)11-6-5-7-12(15)8-11/h5-9H,15H2,1-4H3
InChIKeyHXZVPPCIVSODOE-UHFFFAOYSA-N
XLogP3.20
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-tert-butylpyrazol-4-yl)aniline
CID 105468990
3-(3-tert-butyl-1-methylpyrazol-4-yl)aniline
CID 66020404
3-[2-[2-(3-aminophenyl)phenyl]phenyl]aniline
CID 18003218
3-(3-aminophenyl)-4-tert-butyl-1,2,4-oxadiazol-5-one
CID 115039447
4-[2,5-bis(3-aminophenyl)-4-(3-hydroxy-3-methylbutyl)phenyl]-2-methylbutan-2-ol
CID 155235882
3-(1-tert-butyltriazol-4-yl)aniline
CID 165458885
3-[2-(2-methylphenyl)phenyl]aniline
CID 174293524
3-(2,3,4,5-tetramethylphenyl)aniline
CID 175481041
3-(3-aminophenyl)aniline;sulfane
CID 175159845
3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]aniline
CID 817987
3,5-bis(3-aminophenyl)-1,2,4-triazol-4-amine
CID 5302316
6-(3-aminophenyl)-2,3-dimethylaniline
CID 68785658

Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyl-5-methylpyrazol-4-yl)aniline?
The IUPAC name of 3-(1-tert-butyl-5-methylpyrazol-4-yl)aniline (CID 105487112) is 3-(1-tert-butyl-5-methylpyrazol-4-yl)aniline.
What is the SMILES notation for 3-(1-tert-butyl-5-methylpyrazol-4-yl)aniline?
The canonical SMILES for 3-(1-tert-butyl-5-methylpyrazol-4-yl)aniline is Cc1c(-c2cccc(N)c2)cnn1C(C)(C)C.
What is the InChIKey of 3-(1-tert-butyl-5-methylpyrazol-4-yl)aniline?
The InChIKey is HXZVPPCIVSODOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-10-13(9-16-17(10)14(2,3)4)11-6-5-7-12(15)8-11/h5-9H,15H2,1-4H3.
What are the key properties of 3-(1-tert-butyl-5-methylpyrazol-4-yl)aniline?
3-(1-tert-butyl-5-methylpyrazol-4-yl)aniline has a molecular weight of 229.33 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyl-5-methylpyrazol-4-yl)aniline is sourced from PubChem (CID 105487112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).