4-[1-(3-methylbutyl)pyrazol-4-yl]aniline

C14H19N3 — CID 63328349

IUPAC4-[1-(3-methylbutyl)pyrazol-4-yl]aniline
SMILESCC(C)CCn1cc(-c2ccc(N)cc2)cn1
InChIInChI=1S/C14H19N3/c1-11(2)7-8-17-10-13(9-16-17)12-3-5-14(15)6-4-12/h3-6,9-11H,7-8,15H2,1-2H3
InChIKeyCTPLIEBWDFAIOT-UHFFFAOYSA-N
MW229.33 g/mol
LogP3.18
Rot. Bonds4

About 4-[1-(3-methylbutyl)pyrazol-4-yl]aniline

4-[1-(3-methylbutyl)pyrazol-4-yl]aniline (PubChem CID 63328349) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 4-[1-(3-methylbutyl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name4-[1-(3-methylbutyl)pyrazol-4-yl]aniline
PubChem CID63328349
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name4-[1-(3-methylbutyl)pyrazol-4-yl]aniline
SMILESCC(C)CCn1cc(-c2ccc(N)cc2)cn1
InChIInChI=1S/C14H19N3/c1-11(2)7-8-17-10-13(9-16-17)12-3-5-14(15)6-4-12/h3-6,9-11H,7-8,15H2,1-2H3
InChIKeyCTPLIEBWDFAIOT-UHFFFAOYSA-N
XLogP3.18
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 53.18
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

2-[4-(4-propan-2-ylphenyl)pyrazol-1-yl]ethanamine;hydrochloride
CID 164608290
4-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]aniline
CID 64554836
4-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]aniline
CID 103033697
3-[4-(4-aminophenyl)pyrazol-1-yl]-2-methylpropanamide
CID 63328310
4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]aniline
CID 115513892
4-[1-(4-methylpentan-2-yl)pyrazol-4-yl]aniline
CID 114284742
(1R)-1-[1-(3-methylbutyl)pyrazol-4-yl]ethanamine
CID 94575315
(1S)-1-[1-(3-methylbutyl)pyrazol-4-yl]ethanamine
CID 94575316
2-[4-(4-aminophenyl)pyrazol-1-yl]acetonitrile
CID 63328480
5-[4-(4-aminophenyl)pyrazol-1-yl]-2,2-dimethylpentanenitrile
CID 65254342
2-[4-(4-aminophenyl)pyrazol-1-yl]acetic acid
CID 63328089
2-[4-(4-ethylphenyl)pyrazol-1-yl]ethanamine
CID 82113702

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methylbutyl)pyrazol-4-yl]aniline?
The IUPAC name of 4-[1-(3-methylbutyl)pyrazol-4-yl]aniline (CID 63328349) is 4-[1-(3-methylbutyl)pyrazol-4-yl]aniline.
What is the SMILES notation for 4-[1-(3-methylbutyl)pyrazol-4-yl]aniline?
The canonical SMILES for 4-[1-(3-methylbutyl)pyrazol-4-yl]aniline is CC(C)CCn1cc(-c2ccc(N)cc2)cn1.
What is the InChIKey of 4-[1-(3-methylbutyl)pyrazol-4-yl]aniline?
The InChIKey is CTPLIEBWDFAIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-11(2)7-8-17-10-13(9-16-17)12-3-5-14(15)6-4-12/h3-6,9-11H,7-8,15H2,1-2H3.
What are the key properties of 4-[1-(3-methylbutyl)pyrazol-4-yl]aniline?
4-[1-(3-methylbutyl)pyrazol-4-yl]aniline has a molecular weight of 229.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methylbutyl)pyrazol-4-yl]aniline is sourced from PubChem (CID 63328349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).