N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-methylpyrazole-4-carboxamide

C12H14BrN3OS2 — CID 9475343

IUPACN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCSCc2ccc(Br)s2)cn1
InChIInChI=1S/C12H14BrN3OS2/c1-16-7-9(6-15-16)12(17)14-4-5-18-8-10-2-3-11(13)19-10/h2-3,6-7H,4-5,8H2,1H3,(H,14,17)
InChIKeyLVNRBSNSSASGHK-UHFFFAOYSA-N
MW360.30 g/mol
LogP2.91
Rot. Bonds6

About N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-methylpyrazole-4-carboxamide

N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-methylpyrazole-4-carboxamide (PubChem CID 9475343) has the molecular formula C12H14BrN3OS2 and a molecular weight of 360.30 g/mol. Its IUPAC name is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-methylpyrazole-4-carboxamide
PubChem CID9475343
Molecular FormulaC12H14BrN3OS2
Molecular Weight360.30 g/mol
Exact Mass358.98
IUPAC NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCSCc2ccc(Br)s2)cn1
InChIInChI=1S/C12H14BrN3OS2/c1-16-7-9(6-15-16)12(17)14-4-5-18-8-10-2-3-11(13)19-10/h2-3,6-7H,4-5,8H2,1H3,(H,14,17)
InChIKeyLVNRBSNSSASGHK-UHFFFAOYSA-N
XLogP2.91
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-methylpyrazole-4-carboxamide (CID 9475343) is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NCCSCc2ccc(Br)s2)cn1.
What is the InChIKey of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is LVNRBSNSSASGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS2/c1-16-7-9(6-15-16)12(17)14-4-5-18-8-10-2-3-11(13)19-10/h2-3,6-7H,4-5,8H2,1H3,(H,14,17).
What are the key properties of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-methylpyrazole-4-carboxamide?
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 360.30 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 9475343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).