N-[(5-bromothiophen-2-yl)methyl]-N,1-dimethylpyrazole-4-carboxamide

C11H12BrN3OS — CID 18154672

IUPACN-[(5-bromothiophen-2-yl)methyl]-N,1-dimethylpyrazole-4-carboxamide
SMILESCN(Cc1ccc(Br)s1)C(=O)c1cnn(C)c1
InChIInChI=1S/C11H12BrN3OS/c1-14(7-9-3-4-10(12)17-9)11(16)8-5-13-15(2)6-8/h3-6H,7H2,1-2H3
InChIKeyQSVCMMZXEWWAGM-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.52
Rot. Bonds3

About N-[(5-bromothiophen-2-yl)methyl]-N,1-dimethylpyrazole-4-carboxamide

N-[(5-bromothiophen-2-yl)methyl]-N,1-dimethylpyrazole-4-carboxamide (PubChem CID 18154672) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-N,1-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-N,1-dimethylpyrazole-4-carboxamide
PubChem CID18154672
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-N,1-dimethylpyrazole-4-carboxamide
SMILESCN(Cc1ccc(Br)s1)C(=O)c1cnn(C)c1
InChIInChI=1S/C11H12BrN3OS/c1-14(7-9-3-4-10(12)17-9)11(16)8-5-13-15(2)6-8/h3-6H,7H2,1-2H3
InChIKeyQSVCMMZXEWWAGM-UHFFFAOYSA-N
XLogP2.52
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N,1-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N,1-dimethylpyrazole-4-carboxamide (CID 18154672) is N-[(5-bromothiophen-2-yl)methyl]-N,1-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-N,1-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-N,1-dimethylpyrazole-4-carboxamide is CN(Cc1ccc(Br)s1)C(=O)c1cnn(C)c1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-N,1-dimethylpyrazole-4-carboxamide?
The InChIKey is QSVCMMZXEWWAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-14(7-9-3-4-10(12)17-9)11(16)8-5-13-15(2)6-8/h3-6H,7H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-N,1-dimethylpyrazole-4-carboxamide?
N-[(5-bromothiophen-2-yl)methyl]-N,1-dimethylpyrazole-4-carboxamide has a molecular weight of 314.21 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-N,1-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 18154672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).