1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine

C12H14Br2ClN3S — CID 107969116

IUPAC1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
SMILESCNC(c1cc(Br)sc1Br)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C12H14Br2ClN3S/c1-6(2)18-11(8(15)5-17-18)10(16-3)7-4-9(13)19-12(7)14/h4-6,10,16H,1-3H3
InChIKeySNXSYZXWWCFLIG-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.01
Rot. Bonds4

About 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine

1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine (PubChem CID 107969116) has the molecular formula C12H14Br2ClN3S and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
PubChem CID107969116
Molecular FormulaC12H14Br2ClN3S
Molecular Weight427.59 g/mol
Exact Mass424.90
IUPAC Name1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
SMILESCNC(c1cc(Br)sc1Br)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C12H14Br2ClN3S/c1-6(2)18-11(8(15)5-17-18)10(16-3)7-4-9(13)19-12(7)14/h4-6,10,16H,1-3H3
InChIKeySNXSYZXWWCFLIG-UHFFFAOYSA-N
XLogP5.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
CID 107969110
1-(4-bromo-2-methylphenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methylmethanamine
CID 105041639
1-(2-bromo-5-methylphenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methylmethanamine
CID 105041667
1-(4-bromo-2-methoxyphenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methylmethanamine
CID 105041705
1-(3-bromophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methylmethanamine
CID 114647378
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 105041760
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-1-(2,4-dichlorophenyl)-N-methylmethanamine
CID 105042228
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine
CID 105042139
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 114659101
N-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107969130
1-(2-bromo-6-fluorophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methylmethanamine
CID 114887114
[(4-bromothiophen-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]hydrazine
CID 105222643

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
The IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine (CID 107969116) is 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine is CNC(c1cc(Br)sc1Br)c1c(Cl)cnn1C(C)C.
What is the InChIKey of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
The InChIKey is SNXSYZXWWCFLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2ClN3S/c1-6(2)18-11(8(15)5-17-18)10(16-3)7-4-9(13)19-12(7)14/h4-6,10,16H,1-3H3.
What are the key properties of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine has a molecular weight of 427.59 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine is sourced from PubChem (CID 107969116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).