4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine

C10H17Cl2N3 — CID 106844376

IUPAC4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
SMILESCc1nn(C)c(Cl)c1CNCCCCCl
InChIInChI=1S/C10H17Cl2N3/c1-8-9(10(12)15(2)14-8)7-13-6-4-3-5-11/h13H,3-7H2,1-2H3
InChIKeyNRNJLHBJLHKUFB-UHFFFAOYSA-N
MW250.17 g/mol
LogP2.49
Rot. Bonds6

About 4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine

4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine (PubChem CID 106844376) has the molecular formula C10H17Cl2N3 and a molecular weight of 250.17 g/mol. Its IUPAC name is 4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
PubChem CID106844376
Molecular FormulaC10H17Cl2N3
Molecular Weight250.17 g/mol
Exact Mass249.08
IUPAC Name4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
SMILESCc1nn(C)c(Cl)c1CNCCCCCl
InChIInChI=1S/C10H17Cl2N3/c1-8-9(10(12)15(2)14-8)7-13-6-4-3-5-11/h13H,3-7H2,1-2H3
InChIKeyNRNJLHBJLHKUFB-UHFFFAOYSA-N
XLogP2.49
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 115576208
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethoxypropan-1-amine
CID 115576209
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine
CID 115576248
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642869
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-N,N-diethylpropanamide
CID 115584824
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine
CID 115576261
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine
CID 78911426
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 115629590
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2-dicyclopropylethanamine
CID 115656604
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-N-cyclopropylpropanamide
CID 115595850
2-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylpentan-1-amine
CID 107155986
3-(4-methylpiperazin-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine
CID 28656946

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine?
The IUPAC name of 4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine (CID 106844376) is 4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine.
What is the SMILES notation for 4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine?
The canonical SMILES for 4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine is Cc1nn(C)c(Cl)c1CNCCCCCl.
What is the InChIKey of 4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine?
The InChIKey is NRNJLHBJLHKUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Cl2N3/c1-8-9(10(12)15(2)14-8)7-13-6-4-3-5-11/h13H,3-7H2,1-2H3.
What are the key properties of 4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine?
4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine has a molecular weight of 250.17 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 106844376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).