1-(4-bromo-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine

C16H22BrN3S — CID 106849013

IUPAC1-(4-bromo-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine
SMILESCCCn1ncc(Br)c1C(NC)c1ccc(SCC)cc1
InChIInChI=1S/C16H22BrN3S/c1-4-10-20-16(14(17)11-19-20)15(18-3)12-6-8-13(9-7-12)21-5-2/h6-9,11,15,18H,4-5,10H2,1-3H3
InChIKeyBYKPPTWXPWNQLE-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.48
Rot. Bonds7

About 1-(4-bromo-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine

1-(4-bromo-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine (PubChem CID 106849013) has the molecular formula C16H22BrN3S and a molecular weight of 368.34 g/mol. Its IUPAC name is 1-(4-bromo-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine
PubChem CID106849013
Molecular FormulaC16H22BrN3S
Molecular Weight368.34 g/mol
Exact Mass367.07
IUPAC Name1-(4-bromo-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine
SMILESCCCn1ncc(Br)c1C(NC)c1ccc(SCC)cc1
InChIInChI=1S/C16H22BrN3S/c1-4-10-20-16(14(17)11-19-20)15(18-3)12-6-8-13(9-7-12)21-5-2/h6-9,11,15,18H,4-5,10H2,1-3H3
InChIKeyBYKPPTWXPWNQLE-UHFFFAOYSA-N
XLogP4.48
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine
CID 106848796
1-(4-bromo-1-propylpyrazol-5-yl)-1-(3,5-dibromophenyl)-N-methylmethanamine
CID 107977501
1-(3-bromo-4-methoxyphenyl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 105041426
1-(4-bromo-1-propylpyrazol-5-yl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine
CID 114656117
1-(4-chloro-1-methylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine
CID 106849011
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4-bromophenyl)-N-methylmethanamine
CID 114646225
2-[4-bromo-5-[methylamino-(4-methylphenyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114646966
1-(4-bromo-1-propylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)-N-methylmethanamine
CID 105183464
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylmethanamine
CID 114659130
(4-chloro-1-propylpyrazol-5-yl)-(4-ethylsulfanylphenyl)methanamine
CID 106848481
1-(5-bromo-2-methylphenyl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 105041545
1-(4-bromo-1-propylpyrazol-5-yl)-1-(5-ethylthiophen-2-yl)-N-methylmethanamine
CID 105041323

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine (CID 106849013) is 1-(4-bromo-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine is CCCn1ncc(Br)c1C(NC)c1ccc(SCC)cc1.
What is the InChIKey of 1-(4-bromo-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine?
The InChIKey is BYKPPTWXPWNQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3S/c1-4-10-20-16(14(17)11-19-20)15(18-3)12-6-8-13(9-7-12)21-5-2/h6-9,11,15,18H,4-5,10H2,1-3H3.
What are the key properties of 1-(4-bromo-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine?
1-(4-bromo-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine has a molecular weight of 368.34 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine is sourced from PubChem (CID 106849013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).