4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine

C13H24ClN3 — CID 62447507

IUPAC4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine
SMILESCc1nn(CCCCNCC(C)C)c(C)c1Cl
InChIInChI=1S/C13H24ClN3/c1-10(2)9-15-7-5-6-8-17-12(4)13(14)11(3)16-17/h10,15H,5-9H2,1-4H3
InChIKeyPGIIKSLPUNPWGF-UHFFFAOYSA-N
MW257.81 g/mol
LogP3.18
Rot. Bonds7

About 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine

4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine (PubChem CID 62447507) has the molecular formula C13H24ClN3 and a molecular weight of 257.81 g/mol. Its IUPAC name is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine
PubChem CID62447507
Molecular FormulaC13H24ClN3
Molecular Weight257.81 g/mol
Exact Mass257.17
IUPAC Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine
SMILESCc1nn(CCCCNCC(C)C)c(C)c1Cl
InChIInChI=1S/C13H24ClN3/c1-10(2)9-15-7-5-6-8-17-12(4)13(14)11(3)16-17/h10,15H,5-9H2,1-4H3
InChIKeyPGIIKSLPUNPWGF-UHFFFAOYSA-N
XLogP3.18
TPSA29.85 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 ≤ 53.18
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

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)propan-1-amine
CID 62565277
1-(4-bromobutyl)-4-chloro-3,5-dimethylpyrazole
CID 62131028
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine
CID 62447512
N-[2-[3,5-dimethyl-1-(4-methylpentyl)pyrazol-4-yl]ethyl]-2-methylpropan-1-amine
CID 83168483
N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 107557706
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropan-2-amine
CID 62128524
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)pentan-1-amine
CID 83044783
N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]pentan-1-amine
CID 62567349
N-[[6-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]methyl]-2-methylpropan-1-amine
CID 106907332
1-(3-azidopropyl)-4-chloro-3,5-dimethylpyrazole
CID 62128688
N-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine
CID 62449379
6-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propylamino)hexan-1-ol
CID 64810240

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine (CID 62447507) is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine is Cc1nn(CCCCNCC(C)C)c(C)c1Cl.
What is the InChIKey of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine?
The InChIKey is PGIIKSLPUNPWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN3/c1-10(2)9-15-7-5-6-8-17-12(4)13(14)11(3)16-17/h10,15H,5-9H2,1-4H3.
What are the key properties of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine?
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine has a molecular weight of 257.81 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 62447507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).