N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine

C9H16ClN3O — CID 47016708

IUPACN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(C)nn(C)c1Cl
InChIInChI=1S/C9H16ClN3O/c1-7-8(6-11-4-5-14-3)9(10)13(2)12-7/h11H,4-6H2,1-3H3
InChIKeyOJAUBBPVWCZWIE-UHFFFAOYSA-N
MW217.70 g/mol
LogP1.12
Rot. Bonds5

About N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine (PubChem CID 47016708) has the molecular formula C9H16ClN3O and a molecular weight of 217.70 g/mol. Its IUPAC name is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine
PubChem CID47016708
Molecular FormulaC9H16ClN3O
Molecular Weight217.70 g/mol
Exact Mass217.10
IUPAC NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(C)nn(C)c1Cl
InChIInChI=1S/C9H16ClN3O/c1-7-8(6-11-4-5-14-3)9(10)13(2)12-7/h11H,4-6H2,1-3H3
InChIKeyOJAUBBPVWCZWIE-UHFFFAOYSA-N
XLogP1.12
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine (CID 47016708) is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine is COCCNCc1c(C)nn(C)c1Cl.
What is the InChIKey of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine?
The InChIKey is OJAUBBPVWCZWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O/c1-7-8(6-11-4-5-14-3)9(10)13(2)12-7/h11H,4-6H2,1-3H3.
What are the key properties of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine?
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine has a molecular weight of 217.70 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 47016708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).