2-chloro-1-N-(1-methylpyrazol-3-yl)benzene-1,4-diamine

C10H11ClN4 — CID 79770740

IUPAC2-chloro-1-N-(1-methylpyrazol-3-yl)benzene-1,4-diamine
SMILESCn1ccc(Nc2ccc(N)cc2Cl)n1
InChIInChI=1S/C10H11ClN4/c1-15-5-4-10(14-15)13-9-3-2-7(12)6-8(9)11/h2-6H,12H2,1H3,(H,13,14)
InChIKeyKGAGWLREHQWXIH-UHFFFAOYSA-N
MW222.68 g/mol
LogP2.40
Rot. Bonds2

About 2-chloro-1-N-(1-methylpyrazol-3-yl)benzene-1,4-diamine

2-chloro-1-N-(1-methylpyrazol-3-yl)benzene-1,4-diamine (PubChem CID 79770740) has the molecular formula C10H11ClN4 and a molecular weight of 222.68 g/mol. Its IUPAC name is 2-chloro-1-N-(1-methylpyrazol-3-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N-(1-methylpyrazol-3-yl)benzene-1,4-diamine
PubChem CID79770740
Molecular FormulaC10H11ClN4
Molecular Weight222.68 g/mol
Exact Mass222.07
IUPAC Name2-chloro-1-N-(1-methylpyrazol-3-yl)benzene-1,4-diamine
SMILESCn1ccc(Nc2ccc(N)cc2Cl)n1
InChIInChI=1S/C10H11ClN4/c1-15-5-4-10(14-15)13-9-3-2-7(12)6-8(9)11/h2-6H,12H2,1H3,(H,13,14)
InChIKeyKGAGWLREHQWXIH-UHFFFAOYSA-N
XLogP2.40
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-1-N-(1-methylpyrazol-3-yl)benzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N-(1-methylpyrazol-3-yl)benzene-1,4-diamine (CID 79770740) is 2-chloro-1-N-(1-methylpyrazol-3-yl)benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N-(1-methylpyrazol-3-yl)benzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N-(1-methylpyrazol-3-yl)benzene-1,4-diamine is Cn1ccc(Nc2ccc(N)cc2Cl)n1.
What is the InChIKey of 2-chloro-1-N-(1-methylpyrazol-3-yl)benzene-1,4-diamine?
The InChIKey is KGAGWLREHQWXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4/c1-15-5-4-10(14-15)13-9-3-2-7(12)6-8(9)11/h2-6H,12H2,1H3,(H,13,14).
What are the key properties of 2-chloro-1-N-(1-methylpyrazol-3-yl)benzene-1,4-diamine?
2-chloro-1-N-(1-methylpyrazol-3-yl)benzene-1,4-diamine has a molecular weight of 222.68 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N-(1-methylpyrazol-3-yl)benzene-1,4-diamine is sourced from PubChem (CID 79770740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).