4-bromo-N-[4-(dimethylamino)phenyl]-1-ethylpyrazole-5-carboxamide

C14H17BrN4O — CID 5115683

IUPAC4-bromo-N-[4-(dimethylamino)phenyl]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C14H17BrN4O/c1-4-19-13(12(15)9-16-19)14(20)17-10-5-7-11(8-6-10)18(2)3/h5-9H,4H2,1-3H3,(H,17,20)
InChIKeyQAUONMSZLOFWOA-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.98
Rot. Bonds4

About 4-bromo-N-[4-(dimethylamino)phenyl]-1-ethylpyrazole-5-carboxamide

4-bromo-N-[4-(dimethylamino)phenyl]-1-ethylpyrazole-5-carboxamide (PubChem CID 5115683) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 4-bromo-N-[4-(dimethylamino)phenyl]-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[4-(dimethylamino)phenyl]-1-ethylpyrazole-5-carboxamide
PubChem CID5115683
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name4-bromo-N-[4-(dimethylamino)phenyl]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C14H17BrN4O/c1-4-19-13(12(15)9-16-19)14(20)17-10-5-7-11(8-6-10)18(2)3/h5-9H,4H2,1-3H3,(H,17,20)
InChIKeyQAUONMSZLOFWOA-UHFFFAOYSA-N
XLogP2.98
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(dimethylamino)phenyl]-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[4-(dimethylamino)phenyl]-1-ethylpyrazole-5-carboxamide (CID 5115683) is 4-bromo-N-[4-(dimethylamino)phenyl]-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[4-(dimethylamino)phenyl]-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[4-(dimethylamino)phenyl]-1-ethylpyrazole-5-carboxamide is CCn1ncc(Br)c1C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of 4-bromo-N-[4-(dimethylamino)phenyl]-1-ethylpyrazole-5-carboxamide?
The InChIKey is QAUONMSZLOFWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-4-19-13(12(15)9-16-19)14(20)17-10-5-7-11(8-6-10)18(2)3/h5-9H,4H2,1-3H3,(H,17,20).
What are the key properties of 4-bromo-N-[4-(dimethylamino)phenyl]-1-ethylpyrazole-5-carboxamide?
4-bromo-N-[4-(dimethylamino)phenyl]-1-ethylpyrazole-5-carboxamide has a molecular weight of 337.22 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(dimethylamino)phenyl]-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 5115683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).