3-chloro-1-N-(5-methoxy-1-methylpyrazol-3-yl)benzene-1,2-diamine

C11H13ClN4O — CID 114255384

IUPAC3-chloro-1-N-(5-methoxy-1-methylpyrazol-3-yl)benzene-1,2-diamine
SMILESCOc1cc(Nc2cccc(Cl)c2N)nn1C
InChIInChI=1S/C11H13ClN4O/c1-16-10(17-2)6-9(15-16)14-8-5-3-4-7(12)11(8)13/h3-6H,13H2,1-2H3,(H,14,15)
InChIKeyVNEOFUWDSKWGAB-UHFFFAOYSA-N
MW252.71 g/mol
LogP2.41
Rot. Bonds3

About 3-chloro-1-N-(5-methoxy-1-methylpyrazol-3-yl)benzene-1,2-diamine

3-chloro-1-N-(5-methoxy-1-methylpyrazol-3-yl)benzene-1,2-diamine (PubChem CID 114255384) has the molecular formula C11H13ClN4O and a molecular weight of 252.71 g/mol. Its IUPAC name is 3-chloro-1-N-(5-methoxy-1-methylpyrazol-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-(5-methoxy-1-methylpyrazol-3-yl)benzene-1,2-diamine
PubChem CID114255384
Molecular FormulaC11H13ClN4O
Molecular Weight252.71 g/mol
Exact Mass252.08
IUPAC Name3-chloro-1-N-(5-methoxy-1-methylpyrazol-3-yl)benzene-1,2-diamine
SMILESCOc1cc(Nc2cccc(Cl)c2N)nn1C
InChIInChI=1S/C11H13ClN4O/c1-16-10(17-2)6-9(15-16)14-8-5-3-4-7(12)11(8)13/h3-6H,13H2,1-2H3,(H,14,15)
InChIKeyVNEOFUWDSKWGAB-UHFFFAOYSA-N
XLogP2.41
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-2-N-(5-methoxy-1-methylpyrazol-3-yl)pyridine-2,5-diamine
CID 114255367
2-chloro-6-[(1,5-dimethylpyrazol-3-yl)amino]benzenecarbothioamide
CID 114253632
6-chloro-2-[(5-methoxy-1-methylpyrazol-3-yl)amino]pyridine-3-carboxylic acid
CID 114256022
3-chloro-1-N-[2-(dimethylamino)phenyl]benzene-1,2-diamine
CID 106759458
3-chloro-1-N-(2,3-dimethylphenyl)benzene-1,2-diamine
CID 104834056
2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile
CID 107466457
1-N-(2-bromo-3-chlorophenyl)-3-chlorobenzene-1,2-diamine
CID 103477400
3-chloro-1-N-(4-chlorophenyl)benzene-1,2-diamine
CID 104834042
3-chloro-1-N-(2,4,5-trifluorophenyl)benzene-1,2-diamine
CID 104834471
3-chloro-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 104834692
3-chloro-1-N-(2-iodophenyl)benzene-1,2-diamine
CID 104834035
3-chloro-1-N-(2,2-dimethylpropyl)benzene-1,2-diamine
CID 104834204

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-(5-methoxy-1-methylpyrazol-3-yl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-(5-methoxy-1-methylpyrazol-3-yl)benzene-1,2-diamine (CID 114255384) is 3-chloro-1-N-(5-methoxy-1-methylpyrazol-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-(5-methoxy-1-methylpyrazol-3-yl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-(5-methoxy-1-methylpyrazol-3-yl)benzene-1,2-diamine is COc1cc(Nc2cccc(Cl)c2N)nn1C.
What is the InChIKey of 3-chloro-1-N-(5-methoxy-1-methylpyrazol-3-yl)benzene-1,2-diamine?
The InChIKey is VNEOFUWDSKWGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-16-10(17-2)6-9(15-16)14-8-5-3-4-7(12)11(8)13/h3-6H,13H2,1-2H3,(H,14,15).
What are the key properties of 3-chloro-1-N-(5-methoxy-1-methylpyrazol-3-yl)benzene-1,2-diamine?
3-chloro-1-N-(5-methoxy-1-methylpyrazol-3-yl)benzene-1,2-diamine has a molecular weight of 252.71 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-(5-methoxy-1-methylpyrazol-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 114255384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).