N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-methoxypropan-1-amine

C11H20ClN3O — CID 62564885

IUPACN-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-methoxypropan-1-amine
SMILESCOCCCNCCn1nc(C)c(Cl)c1C
InChIInChI=1S/C11H20ClN3O/c1-9-11(12)10(2)15(14-9)7-6-13-5-4-8-16-3/h13H,4-8H2,1-3H3
InChIKeyNSTZHSUFHSKFAT-UHFFFAOYSA-N
MW245.75 g/mol
LogP1.78
Rot. Bonds7

About N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-methoxypropan-1-amine

N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-methoxypropan-1-amine (PubChem CID 62564885) has the molecular formula C11H20ClN3O and a molecular weight of 245.75 g/mol. Its IUPAC name is N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-methoxypropan-1-amine
PubChem CID62564885
Molecular FormulaC11H20ClN3O
Molecular Weight245.75 g/mol
Exact Mass245.13
IUPAC NameN-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-methoxypropan-1-amine
SMILESCOCCCNCCn1nc(C)c(Cl)c1C
InChIInChI=1S/C11H20ClN3O/c1-9-11(12)10(2)15(14-9)7-6-13-5-4-8-16-3/h13H,4-8H2,1-3H3
InChIKeyNSTZHSUFHSKFAT-UHFFFAOYSA-N
XLogP1.78
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 51.78
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-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-methoxypropan-1-amine (CID 62564885) is N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-methoxypropan-1-amine is COCCCNCCn1nc(C)c(Cl)c1C.
What is the InChIKey of N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-methoxypropan-1-amine?
The InChIKey is NSTZHSUFHSKFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3O/c1-9-11(12)10(2)15(14-9)7-6-13-5-4-8-16-3/h13H,4-8H2,1-3H3.
What are the key properties of N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-methoxypropan-1-amine?
N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-methoxypropan-1-amine has a molecular weight of 245.75 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 62564885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).