5-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1H-pyrazole-4-carboxamide

C11H11Br2N3O2S — CID 172588206

IUPAC5-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1H-pyrazole-4-carboxamide
SMILESCON(C)C(=O)c1cn[nH]c1Cc1scc(Br)c1Br
InChIInChI=1S/C11H11Br2N3O2S/c1-16(18-2)11(17)6-4-14-15-8(6)3-9-10(13)7(12)5-19-9/h4-5H,3H2,1-2H3,(H,14,15)
InChIKeyPKXBJWBAOGAPKV-UHFFFAOYSA-N
MW409.10 g/mol
LogP3.22
Rot. Bonds4

About 5-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1H-pyrazole-4-carboxamide

5-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1H-pyrazole-4-carboxamide (PubChem CID 172588206) has the molecular formula C11H11Br2N3O2S and a molecular weight of 409.10 g/mol. Its IUPAC name is 5-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1H-pyrazole-4-carboxamide
PubChem CID172588206
Molecular FormulaC11H11Br2N3O2S
Molecular Weight409.10 g/mol
Exact Mass406.89
IUPAC Name5-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1H-pyrazole-4-carboxamide
SMILESCON(C)C(=O)c1cn[nH]c1Cc1scc(Br)c1Br
InChIInChI=1S/C11H11Br2N3O2S/c1-16(18-2)11(17)6-4-14-15-8(6)3-9-10(13)7(12)5-19-9/h4-5H,3H2,1-2H3,(H,14,15)
InChIKeyPKXBJWBAOGAPKV-UHFFFAOYSA-N
XLogP3.22
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.10
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxamide
CID 172588307
5-(benzylamino)-N-methoxy-N-methyl-1H-pyrazole-4-carboxamide
CID 123841690
2-bromo-N-methoxy-N-methylbenzamide
CID 46318655
2-bromo-3-fluorobenzoic acid;2-bromo-3-fluoro-N-methoxy-N-methylbenzamide;methane;N-methoxymethanamine
CID 161414360
4-bromo-N-methoxy-N,2,5-trimethylbenzamide
CID 123460356
4-bromo-2,3-difluoro-N-methoxy-N-methylbenzamide
CID 171366673
2-bromo-N,4,5-trimethoxy-N-methylbenzamide
CID 90127344
3-bromo-5-fluoro-N-methoxy-N-methylpyridine-2-carboxamide
CID 133054949
4-bromo-1-ethyl-N-methoxy-N-methylpyrazole-3-carboxamide
CID 167451248
5-[(2-methylpropan-2-yl)oxymethyl]-1H-pyrazole-4-carboxylic acid
CID 22477715
N-methoxy-N,3,4-trimethylthiophene-2-carboxamide
CID 10536001
5-bromo-3-hydroxy-N-methoxy-N-methylpyridine-2-carboxamide
CID 133061431

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1H-pyrazole-4-carboxamide (CID 172588206) is 5-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1H-pyrazole-4-carboxamide is CON(C)C(=O)c1cn[nH]c1Cc1scc(Br)c1Br.
What is the InChIKey of 5-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is PKXBJWBAOGAPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N3O2S/c1-16(18-2)11(17)6-4-14-15-8(6)3-9-10(13)7(12)5-19-9/h4-5H,3H2,1-2H3,(H,14,15).
What are the key properties of 5-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1H-pyrazole-4-carboxamide?
5-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 409.10 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 172588206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).