N-[(4-bromo-1-propylpyrazol-5-yl)-(2-methylphenyl)methyl]ethanamine

C16H22BrN3 — CID 114647689

IUPACN-[(4-bromo-1-propylpyrazol-5-yl)-(2-methylphenyl)methyl]ethanamine
SMILESCCCn1ncc(Br)c1C(NCC)c1ccccc1C
InChIInChI=1S/C16H22BrN3/c1-4-10-20-16(14(17)11-19-20)15(18-5-2)13-9-7-6-8-12(13)3/h6-9,11,15,18H,4-5,10H2,1-3H3
InChIKeyMDLLAUSTGACXFJ-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.06
Rot. Bonds6

About N-[(4-bromo-1-propylpyrazol-5-yl)-(2-methylphenyl)methyl]ethanamine

N-[(4-bromo-1-propylpyrazol-5-yl)-(2-methylphenyl)methyl]ethanamine (PubChem CID 114647689) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is N-[(4-bromo-1-propylpyrazol-5-yl)-(2-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-propylpyrazol-5-yl)-(2-methylphenyl)methyl]ethanamine
PubChem CID114647689
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC NameN-[(4-bromo-1-propylpyrazol-5-yl)-(2-methylphenyl)methyl]ethanamine
SMILESCCCn1ncc(Br)c1C(NCC)c1ccccc1C
InChIInChI=1S/C16H22BrN3/c1-4-10-20-16(14(17)11-19-20)15(18-5-2)13-9-7-6-8-12(13)3/h6-9,11,15,18H,4-5,10H2,1-3H3
InChIKeyMDLLAUSTGACXFJ-UHFFFAOYSA-N
XLogP4.06
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-1-propylpyrazol-5-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 114886433
N-[(4-bromo-1-propylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine
CID 105041314
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-fluorophenyl)methyl]ethanamine
CID 114650671
[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylphenyl)methyl]hydrazine
CID 105200540
1-(5-bromo-2-methylphenyl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 105041545
N-[(4-bromo-1-propylpyrazol-5-yl)-(4-methylthiadiazol-5-yl)methyl]ethanamine
CID 105183497
N-[(4-bromo-1-propylpyrazol-5-yl)-(3,5-dichlorophenyl)methyl]ethanamine
CID 105041382
(2-bromophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanol
CID 114634907
1-(4-bromo-1-propylpyrazol-5-yl)-2-(2-methylphenyl)ethanamine
CID 114648837
N-[(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
CID 105054003
1-(4-bromo-1-propylpyrazol-5-yl)-3-(2-methylphenyl)propan-1-ol
CID 105128010
1-(4-bromo-1-propylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)-N-methylmethanamine
CID 105183464

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-propylpyrazol-5-yl)-(2-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-1-propylpyrazol-5-yl)-(2-methylphenyl)methyl]ethanamine (CID 114647689) is N-[(4-bromo-1-propylpyrazol-5-yl)-(2-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-1-propylpyrazol-5-yl)-(2-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-1-propylpyrazol-5-yl)-(2-methylphenyl)methyl]ethanamine is CCCn1ncc(Br)c1C(NCC)c1ccccc1C.
What is the InChIKey of N-[(4-bromo-1-propylpyrazol-5-yl)-(2-methylphenyl)methyl]ethanamine?
The InChIKey is MDLLAUSTGACXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-4-10-20-16(14(17)11-19-20)15(18-5-2)13-9-7-6-8-12(13)3/h6-9,11,15,18H,4-5,10H2,1-3H3.
What are the key properties of N-[(4-bromo-1-propylpyrazol-5-yl)-(2-methylphenyl)methyl]ethanamine?
N-[(4-bromo-1-propylpyrazol-5-yl)-(2-methylphenyl)methyl]ethanamine has a molecular weight of 336.28 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-propylpyrazol-5-yl)-(2-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 114647689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).