N-[[1-(2-bromo-5-chlorophenyl)pyrazol-3-yl]methyl]propan-2-amine

C13H15BrClN3 — CID 81271665

IUPACN-[[1-(2-bromo-5-chlorophenyl)pyrazol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ccn(-c2cc(Cl)ccc2Br)n1
InChIInChI=1S/C13H15BrClN3/c1-9(2)16-8-11-5-6-18(17-11)13-7-10(15)3-4-12(13)14/h3-7,9,16H,8H2,1-2H3
InChIKeySRWITVHSRJHAJO-UHFFFAOYSA-N
MW328.64 g/mol
LogP3.79
Rot. Bonds4

About N-[[1-(2-bromo-5-chlorophenyl)pyrazol-3-yl]methyl]propan-2-amine

N-[[1-(2-bromo-5-chlorophenyl)pyrazol-3-yl]methyl]propan-2-amine (PubChem CID 81271665) has the molecular formula C13H15BrClN3 and a molecular weight of 328.64 g/mol. Its IUPAC name is N-[[1-(2-bromo-5-chlorophenyl)pyrazol-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(2-bromo-5-chlorophenyl)pyrazol-3-yl]methyl]propan-2-amine
PubChem CID81271665
Molecular FormulaC13H15BrClN3
Molecular Weight328.64 g/mol
Exact Mass327.01
IUPAC NameN-[[1-(2-bromo-5-chlorophenyl)pyrazol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ccn(-c2cc(Cl)ccc2Br)n1
InChIInChI=1S/C13H15BrClN3/c1-9(2)16-8-11-5-6-18(17-11)13-7-10(15)3-4-12(13)14/h3-7,9,16H,8H2,1-2H3
InChIKeySRWITVHSRJHAJO-UHFFFAOYSA-N
XLogP3.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromo-5-chlorophenyl)pyrazol-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(2-bromo-5-chlorophenyl)pyrazol-3-yl]methyl]propan-2-amine (CID 81271665) is N-[[1-(2-bromo-5-chlorophenyl)pyrazol-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(2-bromo-5-chlorophenyl)pyrazol-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(2-bromo-5-chlorophenyl)pyrazol-3-yl]methyl]propan-2-amine is CC(C)NCc1ccn(-c2cc(Cl)ccc2Br)n1.
What is the InChIKey of N-[[1-(2-bromo-5-chlorophenyl)pyrazol-3-yl]methyl]propan-2-amine?
The InChIKey is SRWITVHSRJHAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3/c1-9(2)16-8-11-5-6-18(17-11)13-7-10(15)3-4-12(13)14/h3-7,9,16H,8H2,1-2H3.
What are the key properties of N-[[1-(2-bromo-5-chlorophenyl)pyrazol-3-yl]methyl]propan-2-amine?
N-[[1-(2-bromo-5-chlorophenyl)pyrazol-3-yl]methyl]propan-2-amine has a molecular weight of 328.64 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromo-5-chlorophenyl)pyrazol-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 81271665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).