4,5-dibromo-N-[2-(4-methylpyrazol-1-yl)ethyl]thiophene-2-carboxamide

C11H11Br2N3OS — CID 113237995

IUPAC4,5-dibromo-N-[2-(4-methylpyrazol-1-yl)ethyl]thiophene-2-carboxamide
SMILESCc1cnn(CCNC(=O)c2cc(Br)c(Br)s2)c1
InChIInChI=1S/C11H11Br2N3OS/c1-7-5-15-16(6-7)3-2-14-11(17)9-4-8(12)10(13)18-9/h4-6H,2-3H2,1H3,(H,14,17)
InChIKeyBWSUNBWUPNXVHT-UHFFFAOYSA-N
MW393.10 g/mol
LogP3.21
Rot. Bonds4

About 4,5-dibromo-N-[2-(4-methylpyrazol-1-yl)ethyl]thiophene-2-carboxamide

4,5-dibromo-N-[2-(4-methylpyrazol-1-yl)ethyl]thiophene-2-carboxamide (PubChem CID 113237995) has the molecular formula C11H11Br2N3OS and a molecular weight of 393.10 g/mol. Its IUPAC name is 4,5-dibromo-N-[2-(4-methylpyrazol-1-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[2-(4-methylpyrazol-1-yl)ethyl]thiophene-2-carboxamide
PubChem CID113237995
Molecular FormulaC11H11Br2N3OS
Molecular Weight393.10 g/mol
Exact Mass390.90
IUPAC Name4,5-dibromo-N-[2-(4-methylpyrazol-1-yl)ethyl]thiophene-2-carboxamide
SMILESCc1cnn(CCNC(=O)c2cc(Br)c(Br)s2)c1
InChIInChI=1S/C11H11Br2N3OS/c1-7-5-15-16(6-7)3-2-14-11(17)9-4-8(12)10(13)18-9/h4-6H,2-3H2,1H3,(H,14,17)
InChIKeyBWSUNBWUPNXVHT-UHFFFAOYSA-N
XLogP3.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.10
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[2-(4-methylpyrazol-1-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[2-(4-methylpyrazol-1-yl)ethyl]thiophene-2-carboxamide (CID 113237995) is 4,5-dibromo-N-[2-(4-methylpyrazol-1-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[2-(4-methylpyrazol-1-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[2-(4-methylpyrazol-1-yl)ethyl]thiophene-2-carboxamide is Cc1cnn(CCNC(=O)c2cc(Br)c(Br)s2)c1.
What is the InChIKey of 4,5-dibromo-N-[2-(4-methylpyrazol-1-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is BWSUNBWUPNXVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N3OS/c1-7-5-15-16(6-7)3-2-14-11(17)9-4-8(12)10(13)18-9/h4-6H,2-3H2,1H3,(H,14,17).
What are the key properties of 4,5-dibromo-N-[2-(4-methylpyrazol-1-yl)ethyl]thiophene-2-carboxamide?
4,5-dibromo-N-[2-(4-methylpyrazol-1-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 393.10 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[2-(4-methylpyrazol-1-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 113237995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).