1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine

C13H18BrN3S — CID 105040126

IUPAC1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine
SMILESCCn1ncc(Br)c1C(NC)c1cc(C)c(C)s1
InChIInChI=1S/C13H18BrN3S/c1-5-17-13(10(14)7-16-17)12(15-4)11-6-8(2)9(3)18-11/h6-7,12,15H,5H2,1-4H3
InChIKeyCFDISHYKCNOOPR-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.65
Rot. Bonds4

About 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine

1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine (PubChem CID 105040126) has the molecular formula C13H18BrN3S and a molecular weight of 328.28 g/mol. Its IUPAC name is 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine
PubChem CID105040126
Molecular FormulaC13H18BrN3S
Molecular Weight328.28 g/mol
Exact Mass327.04
IUPAC Name1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine
SMILESCCn1ncc(Br)c1C(NC)c1cc(C)c(C)s1
InChIInChI=1S/C13H18BrN3S/c1-5-17-13(10(14)7-16-17)12(15-4)11-6-8(2)9(3)18-11/h6-7,12,15H,5H2,1-4H3
InChIKeyCFDISHYKCNOOPR-UHFFFAOYSA-N
XLogP3.65
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 105039919
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-3-yl)-N-methylmethanamine
CID 114219349
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylmethanamine
CID 103407340
2-[4-chloro-5-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105039045
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,3-diethylpyrazol-5-yl)-N-methylmethanamine
CID 105182837
1-(4-bromo-1-ethylpyrazol-5-yl)-N-methyl-1-(2-methyl-3-pyridinyl)methanamine
CID 105182840
1-(5-bromo-3-methyltriazol-4-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine
CID 106464716
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-bromophenyl)-N-methylmethanamine
CID 114647377
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylmethanamine
CID 114659130
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,6-dichlorophenyl)-N-methylmethanamine
CID 105040192
1-(4-bromo-1-ethylpyrazol-5-yl)-N-methyl-1-pyridazin-4-ylmethanamine
CID 105183012
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
CID 105039974

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine (CID 105040126) is 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine is CCn1ncc(Br)c1C(NC)c1cc(C)c(C)s1.
What is the InChIKey of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine?
The InChIKey is CFDISHYKCNOOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3S/c1-5-17-13(10(14)7-16-17)12(15-4)11-6-8(2)9(3)18-11/h6-7,12,15H,5H2,1-4H3.
What are the key properties of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine?
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine has a molecular weight of 328.28 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine is sourced from PubChem (CID 105040126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).