3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methylpropyl)butan-1-amine

C14H26ClN3O — CID 114666792

IUPAC3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methylpropyl)butan-1-amine
SMILESCOCCn1ncc(Cl)c1C(C)CCNCC(C)C
InChIInChI=1S/C14H26ClN3O/c1-11(2)9-16-6-5-12(3)14-13(15)10-17-18(14)7-8-19-4/h10-12,16H,5-9H2,1-4H3
InChIKeyZRJBVBMFGVBXQB-UHFFFAOYSA-N
MW287.84 g/mol
LogP2.92
Rot. Bonds9

About 3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methylpropyl)butan-1-amine

3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methylpropyl)butan-1-amine (PubChem CID 114666792) has the molecular formula C14H26ClN3O and a molecular weight of 287.84 g/mol. Its IUPAC name is 3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methylpropyl)butan-1-amine
PubChem CID114666792
Molecular FormulaC14H26ClN3O
Molecular Weight287.84 g/mol
Exact Mass287.18
IUPAC Name3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methylpropyl)butan-1-amine
SMILESCOCCn1ncc(Cl)c1C(C)CCNCC(C)C
InChIInChI=1S/C14H26ClN3O/c1-11(2)9-16-6-5-12(3)14-13(15)10-17-18(14)7-8-19-4/h10-12,16H,5-9H2,1-4H3
InChIKeyZRJBVBMFGVBXQB-UHFFFAOYSA-N
XLogP2.92
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.84
LogP ≤ 52.92
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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Related Compounds

5-(4-bromopentan-2-yl)-4-chloro-1-(2-methoxyethyl)pyrazole
CID 114665569
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropan-1-ol
CID 114634657
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-ethoxy-N-ethylpropan-1-amine
CID 114652893
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine
CID 114657526
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methylbutan-1-amine
CID 114666706
[1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpentyl]hydrazine
CID 105342381
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-methoxypentan-1-ol
CID 105132601
3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-2-methylpropan-1-amine
CID 114664479
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]butylhydrazine
CID 105202075
[1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-difluoroethyl]hydrazine
CID 105265036
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanamine
CID 105054471
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methoxybutan-1-ol
CID 114645459

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methylpropyl)butan-1-amine (CID 114666792) is 3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methylpropyl)butan-1-amine is COCCn1ncc(Cl)c1C(C)CCNCC(C)C.
What is the InChIKey of 3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methylpropyl)butan-1-amine?
The InChIKey is ZRJBVBMFGVBXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClN3O/c1-11(2)9-16-6-5-12(3)14-13(15)10-17-18(14)7-8-19-4/h10-12,16H,5-9H2,1-4H3.
What are the key properties of 3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methylpropyl)butan-1-amine?
3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methylpropyl)butan-1-amine has a molecular weight of 287.84 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 114666792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).