4-(4-chloro-3,5-dimethylpyrazol-1-yl)aniline

C11H12ClN3 — CID 19616586

IUPAC4-(4-chloro-3,5-dimethylpyrazol-1-yl)aniline
SMILESCc1nn(-c2ccc(N)cc2)c(C)c1Cl
InChIInChI=1S/C11H12ClN3/c1-7-11(12)8(2)15(14-7)10-5-3-9(13)4-6-10/h3-6H,13H2,1-2H3
InChIKeyNTUIGIBPYOJFTG-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.72
Rot. Bonds1

About 4-(4-chloro-3,5-dimethylpyrazol-1-yl)aniline

4-(4-chloro-3,5-dimethylpyrazol-1-yl)aniline (PubChem CID 19616586) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)aniline.

Molecular Properties

Compound Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)aniline
PubChem CID19616586
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)aniline
SMILESCc1nn(-c2ccc(N)cc2)c(C)c1Cl
InChIInChI=1S/C11H12ClN3/c1-7-11(12)8(2)15(14-7)10-5-3-9(13)4-6-10/h3-6H,13H2,1-2H3
InChIKeyNTUIGIBPYOJFTG-UHFFFAOYSA-N
XLogP2.72
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.72
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-chloro-3,5-dimethylpyrazol-1-yl)aniline?
The IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)aniline (CID 19616586) is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)aniline.
What is the SMILES notation for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)aniline?
The canonical SMILES for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)aniline is Cc1nn(-c2ccc(N)cc2)c(C)c1Cl.
What is the InChIKey of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)aniline?
The InChIKey is NTUIGIBPYOJFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-7-11(12)8(2)15(14-7)10-5-3-9(13)4-6-10/h3-6H,13H2,1-2H3.
What are the key properties of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)aniline?
4-(4-chloro-3,5-dimethylpyrazol-1-yl)aniline has a molecular weight of 221.69 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)aniline is sourced from PubChem (CID 19616586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).