2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]cycloheptan-1-amine

C13H22ClN3O — CID 113470035

IUPAC2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]cycloheptan-1-amine
SMILESCc1nn(C)c(Cl)c1COC1CCCCCC1N
InChIInChI=1S/C13H22ClN3O/c1-9-10(13(14)17(2)16-9)8-18-12-7-5-3-4-6-11(12)15/h11-12H,3-8,15H2,1-2H3
InChIKeyUZNVQQKNNBWFRW-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.56
Rot. Bonds3

About 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]cycloheptan-1-amine

2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]cycloheptan-1-amine (PubChem CID 113470035) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]cycloheptan-1-amine.

Molecular Properties

Compound Name2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]cycloheptan-1-amine
PubChem CID113470035
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]cycloheptan-1-amine
SMILESCc1nn(C)c(Cl)c1COC1CCCCCC1N
InChIInChI=1S/C13H22ClN3O/c1-9-10(13(14)17(2)16-9)8-18-12-7-5-3-4-6-11(12)15/h11-12H,3-8,15H2,1-2H3
InChIKeyUZNVQQKNNBWFRW-UHFFFAOYSA-N
XLogP2.56
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]cycloheptan-1-amine?
The IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]cycloheptan-1-amine (CID 113470035) is 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]cycloheptan-1-amine.
What is the SMILES notation for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]cycloheptan-1-amine?
The canonical SMILES for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]cycloheptan-1-amine is Cc1nn(C)c(Cl)c1COC1CCCCCC1N.
What is the InChIKey of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]cycloheptan-1-amine?
The InChIKey is UZNVQQKNNBWFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-9-10(13(14)17(2)16-9)8-18-12-7-5-3-4-6-11(12)15/h11-12H,3-8,15H2,1-2H3.
What are the key properties of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]cycloheptan-1-amine?
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]cycloheptan-1-amine has a molecular weight of 271.79 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]cycloheptan-1-amine is sourced from PubChem (CID 113470035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).