N-[(5-bromothiophen-3-yl)methyl]-1-ethylpyrazole-4-carboxamide

C11H12BrN3OS — CID 75371637

IUPACN-[(5-bromothiophen-3-yl)methyl]-1-ethylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NCc2csc(Br)c2)cn1
InChIInChI=1S/C11H12BrN3OS/c1-2-15-6-9(5-14-15)11(16)13-4-8-3-10(12)17-7-8/h3,5-7H,2,4H2,1H3,(H,13,16)
InChIKeyYNBVZHOAZSRLMA-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.66
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)methyl]-1-ethylpyrazole-4-carboxamide

N-[(5-bromothiophen-3-yl)methyl]-1-ethylpyrazole-4-carboxamide (PubChem CID 75371637) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-1-ethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-1-ethylpyrazole-4-carboxamide
PubChem CID75371637
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-1-ethylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NCc2csc(Br)c2)cn1
InChIInChI=1S/C11H12BrN3OS/c1-2-15-6-9(5-14-15)11(16)13-4-8-3-10(12)17-7-8/h3,5-7H,2,4H2,1H3,(H,13,16)
InChIKeyYNBVZHOAZSRLMA-UHFFFAOYSA-N
XLogP2.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-1-ethylpyrazole-4-carboxamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-1-ethylpyrazole-4-carboxamide (CID 75371637) is N-[(5-bromothiophen-3-yl)methyl]-1-ethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-1-ethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-1-ethylpyrazole-4-carboxamide is CCn1cc(C(=O)NCc2csc(Br)c2)cn1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-1-ethylpyrazole-4-carboxamide?
The InChIKey is YNBVZHOAZSRLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-2-15-6-9(5-14-15)11(16)13-4-8-3-10(12)17-7-8/h3,5-7H,2,4H2,1H3,(H,13,16).
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-1-ethylpyrazole-4-carboxamide?
N-[(5-bromothiophen-3-yl)methyl]-1-ethylpyrazole-4-carboxamide has a molecular weight of 314.21 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-1-ethylpyrazole-4-carboxamide is sourced from PubChem (CID 75371637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).