2-chloro-4-(5-methylpyrazol-1-yl)benzoyl chloride

C11H8Cl2N2O — CID 59756402

IUPAC2-chloro-4-(5-methylpyrazol-1-yl)benzoyl chloride
SMILESCc1ccnn1-c1ccc(C(=O)Cl)c(Cl)c1
InChIInChI=1S/C11H8Cl2N2O/c1-7-4-5-14-15(7)8-2-3-9(11(13)16)10(12)6-8/h2-6H,1H3
InChIKeyBTAYYBGHIWTKRB-UHFFFAOYSA-N
MW255.10 g/mol
LogP3.21
Rot. Bonds2

About 2-chloro-4-(5-methylpyrazol-1-yl)benzoyl chloride

2-chloro-4-(5-methylpyrazol-1-yl)benzoyl chloride (PubChem CID 59756402) has the molecular formula C11H8Cl2N2O and a molecular weight of 255.10 g/mol. Its IUPAC name is 2-chloro-4-(5-methylpyrazol-1-yl)benzoyl chloride.

Molecular Properties

Compound Name2-chloro-4-(5-methylpyrazol-1-yl)benzoyl chloride
PubChem CID59756402
Molecular FormulaC11H8Cl2N2O
Molecular Weight255.10 g/mol
Exact Mass254.00
IUPAC Name2-chloro-4-(5-methylpyrazol-1-yl)benzoyl chloride
SMILESCc1ccnn1-c1ccc(C(=O)Cl)c(Cl)c1
InChIInChI=1S/C11H8Cl2N2O/c1-7-4-5-14-15(7)8-2-3-9(11(13)16)10(12)6-8/h2-6H,1H3
InChIKeyBTAYYBGHIWTKRB-UHFFFAOYSA-N
XLogP3.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(5-methylpyrazol-1-yl)benzoyl chloride?
The IUPAC name of 2-chloro-4-(5-methylpyrazol-1-yl)benzoyl chloride (CID 59756402) is 2-chloro-4-(5-methylpyrazol-1-yl)benzoyl chloride.
What is the SMILES notation for 2-chloro-4-(5-methylpyrazol-1-yl)benzoyl chloride?
The canonical SMILES for 2-chloro-4-(5-methylpyrazol-1-yl)benzoyl chloride is Cc1ccnn1-c1ccc(C(=O)Cl)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(5-methylpyrazol-1-yl)benzoyl chloride?
The InChIKey is BTAYYBGHIWTKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O/c1-7-4-5-14-15(7)8-2-3-9(11(13)16)10(12)6-8/h2-6H,1H3.
What are the key properties of 2-chloro-4-(5-methylpyrazol-1-yl)benzoyl chloride?
2-chloro-4-(5-methylpyrazol-1-yl)benzoyl chloride has a molecular weight of 255.10 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(5-methylpyrazol-1-yl)benzoyl chloride is sourced from PubChem (CID 59756402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).