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

C13H17BrN4O — CID 43640816

IUPAC4-bromo-1-ethyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)Nc1ccnn1C(C)C
InChIInChI=1S/C13H17BrN4O/c1-4-17-8-10(14)7-11(17)13(19)16-12-5-6-15-18(12)9(2)3/h5-9H,4H2,1-3H3,(H,16,19)
InChIKeyVJLGGYHAXKPOJC-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.30
Rot. Bonds4

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

4-bromo-1-ethyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide (PubChem CID 43640816) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide
PubChem CID43640816
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC Name4-bromo-1-ethyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)Nc1ccnn1C(C)C
InChIInChI=1S/C13H17BrN4O/c1-4-17-8-10(14)7-11(17)13(19)16-12-5-6-15-18(12)9(2)3/h5-9H,4H2,1-3H3,(H,16,19)
InChIKeyVJLGGYHAXKPOJC-UHFFFAOYSA-N
XLogP3.30
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 165415292
CID 165415292
CID 156021149
CID 156021149
CID 1222154
CID 1222154
CID 156208573
CID 156208573
CID 142420631
CID 142420631
CID 126622624
CID 126622624
CID 142420755
CID 142420755
CID 132036007
CID 132036007
CID 4649294
CID 4649294
CID 49176215
CID 49176215
CID 53567464
CID 53567464
CID 53615349
CID 53615349

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide (CID 43640816) is 4-bromo-1-ethyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide is CCn1cc(Br)cc1C(=O)Nc1ccnn1C(C)C.
What is the InChIKey of 4-bromo-1-ethyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide?
The InChIKey is VJLGGYHAXKPOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-4-17-8-10(14)7-11(17)13(19)16-12-5-6-15-18(12)9(2)3/h5-9H,4H2,1-3H3,(H,16,19).
What are the key properties of 4-bromo-1-ethyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide?
4-bromo-1-ethyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide has a molecular weight of 325.21 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-(2-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 43640816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).