2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)aniline

C12H14ClN3 — CID 82513276

IUPAC2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)aniline
SMILESCc1nn(-c2ccc(N)c(Cl)c2)c(C)c1C
InChIInChI=1S/C12H14ClN3/c1-7-8(2)15-16(9(7)3)10-4-5-12(14)11(13)6-10/h4-6H,14H2,1-3H3
InChIKeyXWQMZXGACCZCRC-UHFFFAOYSA-N
MW235.72 g/mol
LogP3.03
Rot. Bonds1

About 2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)aniline

2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)aniline (PubChem CID 82513276) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)aniline.

Molecular Properties

Compound Name2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)aniline
PubChem CID82513276
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)aniline
SMILESCc1nn(-c2ccc(N)c(Cl)c2)c(C)c1C
InChIInChI=1S/C12H14ClN3/c1-7-8(2)15-16(9(7)3)10-4-5-12(14)11(13)6-10/h4-6H,14H2,1-3H3
InChIKeyXWQMZXGACCZCRC-UHFFFAOYSA-N
XLogP3.03
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 53.03
H-Bond Donors ≤ 51
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 2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)aniline?
The IUPAC name of 2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)aniline (CID 82513276) is 2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)aniline.
What is the SMILES notation for 2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)aniline?
The canonical SMILES for 2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)aniline is Cc1nn(-c2ccc(N)c(Cl)c2)c(C)c1C.
What is the InChIKey of 2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)aniline?
The InChIKey is XWQMZXGACCZCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-7-8(2)15-16(9(7)3)10-4-5-12(14)11(13)6-10/h4-6H,14H2,1-3H3.
What are the key properties of 2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)aniline?
2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)aniline has a molecular weight of 235.72 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)aniline is sourced from PubChem (CID 82513276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).