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

C12H15BrClN3S — CID 103407340

IUPAC1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylmethanamine
SMILESCCn1ncc(Br)c1C(NC)c1scc(C)c1Cl
InChIInChI=1S/C12H15BrClN3S/c1-4-17-11(8(13)5-16-17)10(15-3)12-9(14)7(2)6-18-12/h5-6,10,15H,4H2,1-3H3
InChIKeyPUUCNBZWMFKHAH-UHFFFAOYSA-N
MW348.70 g/mol
LogP4.00
Rot. Bonds4

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

1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylmethanamine (PubChem CID 103407340) has the molecular formula C12H15BrClN3S and a molecular weight of 348.70 g/mol. Its IUPAC name is 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylmethanamine
PubChem CID103407340
Molecular FormulaC12H15BrClN3S
Molecular Weight348.70 g/mol
Exact Mass346.99
IUPAC Name1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylmethanamine
SMILESCCn1ncc(Br)c1C(NC)c1scc(C)c1Cl
InChIInChI=1S/C12H15BrClN3S/c1-4-17-11(8(13)5-16-17)10(15-3)12-9(14)7(2)6-18-12/h5-6,10,15H,4H2,1-3H3
InChIKeyPUUCNBZWMFKHAH-UHFFFAOYSA-N
XLogP4.00
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.70
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
CID 105039974
[(4-bromo-1-propylpyrazol-5-yl)-(3-chloro-4-methylthiophen-2-yl)methyl]hydrazine
CID 103408784
(4-bromo-1-propylpyrazol-5-yl)-(3-chloro-4-methylthiophen-2-yl)methanol
CID 103408262
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine
CID 105040126
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-chloro-1-ethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
CID 105040481
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-3-yl)-N-methylmethanamine
CID 114219349
(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-methylthiophen-2-yl)methanol
CID 103408313
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylethanamine
CID 103406533
1-(3-chloro-4-methylthiophen-2-yl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-N-methylmethanamine
CID 103407509
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine
CID 114653033

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylmethanamine (CID 103407340) is 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylmethanamine is CCn1ncc(Br)c1C(NC)c1scc(C)c1Cl.
What is the InChIKey of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylmethanamine?
The InChIKey is PUUCNBZWMFKHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN3S/c1-4-17-11(8(13)5-16-17)10(15-3)12-9(14)7(2)6-18-12/h5-6,10,15H,4H2,1-3H3.
What are the key properties of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylmethanamine?
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylmethanamine has a molecular weight of 348.70 g/mol, XLogP of 4.00, 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-chloro-4-methylthiophen-2-yl)-N-methylmethanamine is sourced from PubChem (CID 103407340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).