1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine

C11H13BrClN3S — CID 105039974

IUPAC1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
SMILESCCn1ncc(Br)c1C(NC)c1sccc1Cl
InChIInChI=1S/C11H13BrClN3S/c1-3-16-10(7(12)6-15-16)9(14-2)11-8(13)4-5-17-11/h4-6,9,14H,3H2,1-2H3
InChIKeyVGEZYCOQXXHOBF-UHFFFAOYSA-N
MW334.67 g/mol
LogP3.69
Rot. Bonds4

About 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine

1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine (PubChem CID 105039974) has the molecular formula C11H13BrClN3S and a molecular weight of 334.67 g/mol. Its IUPAC name is 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
PubChem CID105039974
Molecular FormulaC11H13BrClN3S
Molecular Weight334.67 g/mol
Exact Mass332.97
IUPAC Name1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
SMILESCCn1ncc(Br)c1C(NC)c1sccc1Cl
InChIInChI=1S/C11H13BrClN3S/c1-3-16-10(7(12)6-15-16)9(14-2)11-8(13)4-5-17-11/h4-6,9,14H,3H2,1-2H3
InChIKeyVGEZYCOQXXHOBF-UHFFFAOYSA-N
XLogP3.69
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.67
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
CID 105040481
(4-bromo-1-ethylpyrazol-5-yl)-(3-chlorothiophen-2-yl)methanamine
CID 105040300
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylmethanamine
CID 103407340
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,6-dichlorophenyl)-N-methylmethanamine
CID 105040192
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylmethanamine
CID 114659130
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine
CID 114653033
[(3-chlorothiophen-2-yl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]hydrazine
CID 105339350
[(4-bromo-1-ethylpyrazol-5-yl)-(3-methoxythiophen-2-yl)methyl]hydrazine
CID 105336263
(4-chloro-1-ethylpyrazol-5-yl)-(3-chlorothiophen-2-yl)methanamine
CID 105040808
(4-bromo-1-ethylpyrazol-5-yl)-(3-bromothiophen-2-yl)methanamine
CID 105040396
1-(4-bromo-1-ethylpyrazol-5-yl)-N-methyl-1-pyridazin-4-ylmethanamine
CID 105183012
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-bromophenyl)-N-methylmethanamine
CID 114647377

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine (CID 105039974) is 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine is CCn1ncc(Br)c1C(NC)c1sccc1Cl.
What is the InChIKey of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine?
The InChIKey is VGEZYCOQXXHOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClN3S/c1-3-16-10(7(12)6-15-16)9(14-2)11-8(13)4-5-17-11/h4-6,9,14H,3H2,1-2H3.
What are the key properties of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine?
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine has a molecular weight of 334.67 g/mol, XLogP of 3.69, 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-(3-chlorothiophen-2-yl)-N-methylmethanamine is sourced from PubChem (CID 105039974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).