1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]butan-2-amine

C13H15BrClN3 — CID 82781311

IUPAC1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]butan-2-amine
SMILESCCC(N)Cc1cc(-c2ccc(Br)cc2Cl)n[nH]1
InChIInChI=1S/C13H15BrClN3/c1-2-9(16)6-10-7-13(18-17-10)11-4-3-8(14)5-12(11)15/h3-5,7,9H,2,6,16H2,1H3,(H,17,18)
InChIKeySQEPPCMTGDTKKF-UHFFFAOYSA-N
MW328.64 g/mol
LogP3.77
Rot. Bonds4

About 1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]butan-2-amine

1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]butan-2-amine (PubChem CID 82781311) has the molecular formula C13H15BrClN3 and a molecular weight of 328.64 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]butan-2-amine
PubChem CID82781311
Molecular FormulaC13H15BrClN3
Molecular Weight328.64 g/mol
Exact Mass327.01
IUPAC Name1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]butan-2-amine
SMILESCCC(N)Cc1cc(-c2ccc(Br)cc2Cl)n[nH]1
InChIInChI=1S/C13H15BrClN3/c1-2-9(16)6-10-7-13(18-17-10)11-4-3-8(14)5-12(11)15/h3-5,7,9H,2,6,16H2,1H3,(H,17,18)
InChIKeySQEPPCMTGDTKKF-UHFFFAOYSA-N
XLogP3.77
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]-N-methylmethanamine
CID 82779069
3-(4-bromo-2-chlorophenyl)-1H-pyridazin-6-one
CID 82779693
1-[3-(5-fluoro-2-pyridinyl)-1H-pyrazol-5-yl]butan-2-amine
CID 83128844
5-(4-bromo-2-chlorophenyl)-1H-pyrazol-3-amine
CID 43805552
3-chloro-4-(5-methyl-1H-pyrazol-3-yl)aniline
CID 82470506
[3-(4-bromo-2-fluorophenyl)-1H-pyrazol-5-yl]methanamine
CID 82973962
4-(4-bromo-2-chlorophenyl)-2H-triazole
CID 166607651
4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one
CID 116609050
1-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine
CID 63942550
6-(4-bromo-2-chlorophenyl)-N-methylpyridazin-3-amine
CID 82779563
1-[2-(4-bromo-2-methylphenyl)-6-methylpyrimidin-4-yl]butan-2-amine
CID 103083973
1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine
CID 81160657

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]butan-2-amine?
The IUPAC name of 1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]butan-2-amine (CID 82781311) is 1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]butan-2-amine.
What is the SMILES notation for 1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]butan-2-amine?
The canonical SMILES for 1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]butan-2-amine is CCC(N)Cc1cc(-c2ccc(Br)cc2Cl)n[nH]1.
What is the InChIKey of 1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]butan-2-amine?
The InChIKey is SQEPPCMTGDTKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3/c1-2-9(16)6-10-7-13(18-17-10)11-4-3-8(14)5-12(11)15/h3-5,7,9H,2,6,16H2,1H3,(H,17,18).
What are the key properties of 1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]butan-2-amine?
1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]butan-2-amine has a molecular weight of 328.64 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]butan-2-amine is sourced from PubChem (CID 82781311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).