4-bromo-1-methyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide

C12H15BrN4O — CID 43411035

IUPAC4-bromo-1-methyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide
SMILESCC(C)n1nccc1NC(=O)c1cc(Br)cn1C
InChIInChI=1S/C12H15BrN4O/c1-8(2)17-11(4-5-14-17)15-12(18)10-6-9(13)7-16(10)3/h4-8H,1-3H3,(H,15,18)
InChIKeyHEUJNMYVOXIDTN-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.82
Rot. Bonds3

About 4-bromo-1-methyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide

4-bromo-1-methyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide (PubChem CID 43411035) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide
PubChem CID43411035
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name4-bromo-1-methyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide
SMILESCC(C)n1nccc1NC(=O)c1cc(Br)cn1C
InChIInChI=1S/C12H15BrN4O/c1-8(2)17-11(4-5-14-17)15-12(18)10-6-9(13)7-16(10)3/h4-8H,1-3H3,(H,15,18)
InChIKeyHEUJNMYVOXIDTN-UHFFFAOYSA-N
XLogP2.82
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide (CID 43411035) is 4-bromo-1-methyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide is CC(C)n1nccc1NC(=O)c1cc(Br)cn1C.
What is the InChIKey of 4-bromo-1-methyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide?
The InChIKey is HEUJNMYVOXIDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-8(2)17-11(4-5-14-17)15-12(18)10-6-9(13)7-16(10)3/h4-8H,1-3H3,(H,15,18).
What are the key properties of 4-bromo-1-methyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide?
4-bromo-1-methyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide has a molecular weight of 311.18 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 43411035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).