5-bromo-1-methyl-N-prop-2-ynylpyrazole-4-carboxamide

C8H8BrN3O — CID 130626828

IUPAC5-bromo-1-methyl-N-prop-2-ynylpyrazole-4-carboxamide
SMILESC#CCNC(=O)c1cnn(C)c1Br
InChIInChI=1S/C8H8BrN3O/c1-3-4-10-8(13)6-5-11-12(2)7(6)9/h1,5H,4H2,2H3,(H,10,13)
InChIKeyIHLMEDUWTKEGNF-UHFFFAOYSA-N
MW242.08 g/mol
LogP0.55
Rot. Bonds2

About 5-bromo-1-methyl-N-prop-2-ynylpyrazole-4-carboxamide

5-bromo-1-methyl-N-prop-2-ynylpyrazole-4-carboxamide (PubChem CID 130626828) has the molecular formula C8H8BrN3O and a molecular weight of 242.08 g/mol. Its IUPAC name is 5-bromo-1-methyl-N-prop-2-ynylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-bromo-1-methyl-N-prop-2-ynylpyrazole-4-carboxamide
PubChem CID130626828
Molecular FormulaC8H8BrN3O
Molecular Weight242.08 g/mol
Exact Mass240.99
IUPAC Name5-bromo-1-methyl-N-prop-2-ynylpyrazole-4-carboxamide
SMILESC#CCNC(=O)c1cnn(C)c1Br
InChIInChI=1S/C8H8BrN3O/c1-3-4-10-8(13)6-5-11-12(2)7(6)9/h1,5H,4H2,2H3,(H,10,13)
InChIKeyIHLMEDUWTKEGNF-UHFFFAOYSA-N
XLogP0.55
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.08
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-1-methylpyrazole-4-carbonyl)amino]acetic acid
CID 115048925
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1-(4-bromophenyl)-5-methyl-N-prop-2-ynylpyrazole-4-carboxamide
CID 32693366
5-bromo-N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide
CID 131020849
2-[(5-bromo-1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 127019911
5-bromo-N-ethyl-N,1-dimethylpyrazole-4-carboxamide
CID 130634758
5-bromo-1-methyl-N-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]pyrazole-4-carboxamide
CID 166234663
2-(2-methylpyrazol-3-yl)-N-prop-2-ynylacetamide
CID 130683204
1-benzyl-5-ethyl-N-prop-2-ynylpyrazole-4-carboxamide
CID 78873764
5-bromo-1-methyl-N-(thiolan-3-yl)pyrazole-4-carboxamide
CID 130978376
6-(4-methoxyphenyl)-1-methyl-N-prop-2-ynylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134802899
4-methyl-N-prop-2-ynylpyrimidine-5-carboxamide
CID 130718969

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-N-prop-2-ynylpyrazole-4-carboxamide?
The IUPAC name of 5-bromo-1-methyl-N-prop-2-ynylpyrazole-4-carboxamide (CID 130626828) is 5-bromo-1-methyl-N-prop-2-ynylpyrazole-4-carboxamide.
What is the SMILES notation for 5-bromo-1-methyl-N-prop-2-ynylpyrazole-4-carboxamide?
The canonical SMILES for 5-bromo-1-methyl-N-prop-2-ynylpyrazole-4-carboxamide is C#CCNC(=O)c1cnn(C)c1Br.
What is the InChIKey of 5-bromo-1-methyl-N-prop-2-ynylpyrazole-4-carboxamide?
The InChIKey is IHLMEDUWTKEGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3O/c1-3-4-10-8(13)6-5-11-12(2)7(6)9/h1,5H,4H2,2H3,(H,10,13).
What are the key properties of 5-bromo-1-methyl-N-prop-2-ynylpyrazole-4-carboxamide?
5-bromo-1-methyl-N-prop-2-ynylpyrazole-4-carboxamide has a molecular weight of 242.08 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-N-prop-2-ynylpyrazole-4-carboxamide is sourced from PubChem (CID 130626828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).