4-[(4-methylpyrazol-1-yl)methyl]aniline

C11H13N3 — CID 51889972

IUPAC4-[(4-methylpyrazol-1-yl)methyl]aniline
SMILESCc1cnn(Cc2ccc(N)cc2)c1
InChIInChI=1S/C11H13N3/c1-9-6-13-14(7-9)8-10-2-4-11(12)5-3-10/h2-7H,8,12H2,1H3
InChIKeyQWPPDCVKEZUYQW-UHFFFAOYSA-N
MW187.25 g/mol
LogP1.82
Rot. Bonds2

About 4-[(4-methylpyrazol-1-yl)methyl]aniline

4-[(4-methylpyrazol-1-yl)methyl]aniline (PubChem CID 51889972) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 4-[(4-methylpyrazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(4-methylpyrazol-1-yl)methyl]aniline
PubChem CID51889972
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name4-[(4-methylpyrazol-1-yl)methyl]aniline
SMILESCc1cnn(Cc2ccc(N)cc2)c1
InChIInChI=1S/C11H13N3/c1-9-6-13-14(7-9)8-10-2-4-11(12)5-3-10/h2-7H,8,12H2,1H3
InChIKeyQWPPDCVKEZUYQW-UHFFFAOYSA-N
XLogP1.82
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpyrazol-1-yl)methyl]aniline?
The IUPAC name of 4-[(4-methylpyrazol-1-yl)methyl]aniline (CID 51889972) is 4-[(4-methylpyrazol-1-yl)methyl]aniline.
What is the SMILES notation for 4-[(4-methylpyrazol-1-yl)methyl]aniline?
The canonical SMILES for 4-[(4-methylpyrazol-1-yl)methyl]aniline is Cc1cnn(Cc2ccc(N)cc2)c1.
What is the InChIKey of 4-[(4-methylpyrazol-1-yl)methyl]aniline?
The InChIKey is QWPPDCVKEZUYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c1-9-6-13-14(7-9)8-10-2-4-11(12)5-3-10/h2-7H,8,12H2,1H3.
What are the key properties of 4-[(4-methylpyrazol-1-yl)methyl]aniline?
4-[(4-methylpyrazol-1-yl)methyl]aniline has a molecular weight of 187.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 51889972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).