5-[(4-bromothiophen-2-yl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile

C12H13BrN4S — CID 63752150

IUPAC5-[(4-bromothiophen-2-yl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(N(C)Cc2cc(Br)cs2)c1C#N
InChIInChI=1S/C12H13BrN4S/c1-8-11(5-14)12(17(3)15-8)16(2)6-10-4-9(13)7-18-10/h4,7H,6H2,1-3H3
InChIKeyDURGEXDQMOFYRF-UHFFFAOYSA-N
MW325.24 g/mol
LogP3.06
Rot. Bonds3

About 5-[(4-bromothiophen-2-yl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile

5-[(4-bromothiophen-2-yl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63752150) has the molecular formula C12H13BrN4S and a molecular weight of 325.24 g/mol. Its IUPAC name is 5-[(4-bromothiophen-2-yl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-bromothiophen-2-yl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63752150
Molecular FormulaC12H13BrN4S
Molecular Weight325.24 g/mol
Exact Mass324.00
IUPAC Name5-[(4-bromothiophen-2-yl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(N(C)Cc2cc(Br)cs2)c1C#N
InChIInChI=1S/C12H13BrN4S/c1-8-11(5-14)12(17(3)15-8)16(2)6-10-4-9(13)7-18-10/h4,7H,6H2,1-3H3
InChIKeyDURGEXDQMOFYRF-UHFFFAOYSA-N
XLogP3.06
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromothiophen-2-yl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(4-bromothiophen-2-yl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile (CID 63752150) is 5-[(4-bromothiophen-2-yl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(4-bromothiophen-2-yl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(4-bromothiophen-2-yl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(N(C)Cc2cc(Br)cs2)c1C#N.
What is the InChIKey of 5-[(4-bromothiophen-2-yl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is DURGEXDQMOFYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4S/c1-8-11(5-14)12(17(3)15-8)16(2)6-10-4-9(13)7-18-10/h4,7H,6H2,1-3H3.
What are the key properties of 5-[(4-bromothiophen-2-yl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile?
5-[(4-bromothiophen-2-yl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 325.24 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromothiophen-2-yl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63752150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).