N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-chloro-3-methylpentan-3-amine

C14H25BrClN3 — CID 114152909

IUPACN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-chloro-3-methylpentan-3-amine
SMILESCCc1nn(CC)c(CNC(C)(CC)CCCl)c1Br
InChIInChI=1S/C14H25BrClN3/c1-5-11-13(15)12(19(7-3)18-11)10-17-14(4,6-2)8-9-16/h17H,5-10H2,1-4H3
InChIKeyBEUYBFPACFEIFH-UHFFFAOYSA-N
MW350.73 g/mol
LogP4.12
Rot. Bonds8

About N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-chloro-3-methylpentan-3-amine

N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-chloro-3-methylpentan-3-amine (PubChem CID 114152909) has the molecular formula C14H25BrClN3 and a molecular weight of 350.73 g/mol. Its IUPAC name is N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-chloro-3-methylpentan-3-amine.

Molecular Properties

Compound NameN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-chloro-3-methylpentan-3-amine
PubChem CID114152909
Molecular FormulaC14H25BrClN3
Molecular Weight350.73 g/mol
Exact Mass349.09
IUPAC NameN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-chloro-3-methylpentan-3-amine
SMILESCCc1nn(CC)c(CNC(C)(CC)CCCl)c1Br
InChIInChI=1S/C14H25BrClN3/c1-5-11-13(15)12(19(7-3)18-11)10-17-14(4,6-2)8-9-16/h17H,5-10H2,1-4H3
InChIKeyBEUYBFPACFEIFH-UHFFFAOYSA-N
XLogP4.12
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.73
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-chloro-3-methylpentan-3-amine?
The IUPAC name of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-chloro-3-methylpentan-3-amine (CID 114152909) is N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-chloro-3-methylpentan-3-amine.
What is the SMILES notation for N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-chloro-3-methylpentan-3-amine?
The canonical SMILES for N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-chloro-3-methylpentan-3-amine is CCc1nn(CC)c(CNC(C)(CC)CCCl)c1Br.
What is the InChIKey of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-chloro-3-methylpentan-3-amine?
The InChIKey is BEUYBFPACFEIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrClN3/c1-5-11-13(15)12(19(7-3)18-11)10-17-14(4,6-2)8-9-16/h17H,5-10H2,1-4H3.
What are the key properties of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-chloro-3-methylpentan-3-amine?
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-chloro-3-methylpentan-3-amine has a molecular weight of 350.73 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-chloro-3-methylpentan-3-amine is sourced from PubChem (CID 114152909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).