1-(4-chloro-1,3-dimethylpyrazol-5-yl)octan-2-amine

C13H24ClN3 — CID 104996704

IUPAC1-(4-chloro-1,3-dimethylpyrazol-5-yl)octan-2-amine
SMILESCCCCCCC(N)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C13H24ClN3/c1-4-5-6-7-8-11(15)9-12-13(14)10(2)16-17(12)3/h11H,4-9,15H2,1-3H3
InChIKeyXMTFMYPELYQQQY-UHFFFAOYSA-N
MW257.81 g/mol
LogP3.22
Rot. Bonds7

About 1-(4-chloro-1,3-dimethylpyrazol-5-yl)octan-2-amine

1-(4-chloro-1,3-dimethylpyrazol-5-yl)octan-2-amine (PubChem CID 104996704) has the molecular formula C13H24ClN3 and a molecular weight of 257.81 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)octan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)octan-2-amine
PubChem CID104996704
Molecular FormulaC13H24ClN3
Molecular Weight257.81 g/mol
Exact Mass257.17
IUPAC Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)octan-2-amine
SMILESCCCCCCC(N)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C13H24ClN3/c1-4-5-6-7-8-11(15)9-12-13(14)10(2)16-17(12)3/h11H,4-9,15H2,1-3H3
InChIKeyXMTFMYPELYQQQY-UHFFFAOYSA-N
XLogP3.22
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.81
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-propylnonan-2-amine
CID 104996645
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)hexan-2-amine
CID 79411894
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103147997
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methoxy-4-methylpentan-2-amine
CID 103027416
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-amine
CID 105158909
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-methoxyethoxy)propan-2-amine
CID 114032875
[5-chloro-1-(4-chloro-1,3-dimethylpyrazol-5-yl)pentan-2-yl]hydrazine
CID 105235793
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-3-propylhexan-2-amine
CID 104996529
1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine
CID 81194141
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methoxybutan-2-amine
CID 79616317
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-thiophen-3-ylpropan-2-amine
CID 105158832
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-N,3-N,3-triethylpentane-2,3-diamine
CID 79059856

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)octan-2-amine?
The IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)octan-2-amine (CID 104996704) is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)octan-2-amine.
What is the SMILES notation for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)octan-2-amine?
The canonical SMILES for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)octan-2-amine is CCCCCCC(N)Cc1c(Cl)c(C)nn1C.
What is the InChIKey of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)octan-2-amine?
The InChIKey is XMTFMYPELYQQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN3/c1-4-5-6-7-8-11(15)9-12-13(14)10(2)16-17(12)3/h11H,4-9,15H2,1-3H3.
What are the key properties of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)octan-2-amine?
1-(4-chloro-1,3-dimethylpyrazol-5-yl)octan-2-amine has a molecular weight of 257.81 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)octan-2-amine is sourced from PubChem (CID 104996704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).