4-bromo-1-ethyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrrole-2-carboxamide

C13H17BrN4O — CID 112688410

IUPAC4-bromo-1-ethyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)Nc1cc(C(C)C)[nH]n1
InChIInChI=1S/C13H17BrN4O/c1-4-18-7-9(14)5-11(18)13(19)15-12-6-10(8(2)3)16-17-12/h5-8H,4H2,1-3H3,(H2,15,16,17,19)
InChIKeyLREMMRLGPPKAOU-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.37
Rot. Bonds4

About 4-bromo-1-ethyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrrole-2-carboxamide

4-bromo-1-ethyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrrole-2-carboxamide (PubChem CID 112688410) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrrole-2-carboxamide
PubChem CID112688410
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC Name4-bromo-1-ethyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)Nc1cc(C(C)C)[nH]n1
InChIInChI=1S/C13H17BrN4O/c1-4-18-7-9(14)5-11(18)13(19)15-12-6-10(8(2)3)16-17-12/h5-8H,4H2,1-3H3,(H2,15,16,17,19)
InChIKeyLREMMRLGPPKAOU-UHFFFAOYSA-N
XLogP3.37
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrrole-2-carboxamide (CID 112688410) is 4-bromo-1-ethyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrrole-2-carboxamide is CCn1cc(Br)cc1C(=O)Nc1cc(C(C)C)[nH]n1.
What is the InChIKey of 4-bromo-1-ethyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrrole-2-carboxamide?
The InChIKey is LREMMRLGPPKAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-4-18-7-9(14)5-11(18)13(19)15-12-6-10(8(2)3)16-17-12/h5-8H,4H2,1-3H3,(H2,15,16,17,19).
What are the key properties of 4-bromo-1-ethyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrrole-2-carboxamide?
4-bromo-1-ethyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrrole-2-carboxamide has a molecular weight of 325.21 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 112688410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).