4-bromo-1-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]pyrazole-5-carboxamide

C12H16BrN5O — CID 138013801

IUPAC4-bromo-1-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]pyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)NCCc1cn(C)cn1
InChIInChI=1S/C12H16BrN5O/c1-3-18-11(10(13)6-16-18)12(19)14-5-4-9-7-17(2)8-15-9/h6-8H,3-5H2,1-2H3,(H,14,19)
InChIKeyNQHFOLNBVRMTQJ-UHFFFAOYSA-N
MW326.20 g/mol
LogP1.37
Rot. Bonds5

About 4-bromo-1-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]pyrazole-5-carboxamide

4-bromo-1-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]pyrazole-5-carboxamide (PubChem CID 138013801) has the molecular formula C12H16BrN5O and a molecular weight of 326.20 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]pyrazole-5-carboxamide
PubChem CID138013801
Molecular FormulaC12H16BrN5O
Molecular Weight326.20 g/mol
Exact Mass325.05
IUPAC Name4-bromo-1-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]pyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)NCCc1cn(C)cn1
InChIInChI=1S/C12H16BrN5O/c1-3-18-11(10(13)6-16-18)12(19)14-5-4-9-7-17(2)8-15-9/h6-8H,3-5H2,1-2H3,(H,14,19)
InChIKeyNQHFOLNBVRMTQJ-UHFFFAOYSA-N
XLogP1.37
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]pyrazole-5-carboxamide (CID 138013801) is 4-bromo-1-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]pyrazole-5-carboxamide is CCn1ncc(Br)c1C(=O)NCCc1cn(C)cn1.
What is the InChIKey of 4-bromo-1-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]pyrazole-5-carboxamide?
The InChIKey is NQHFOLNBVRMTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5O/c1-3-18-11(10(13)6-16-18)12(19)14-5-4-9-7-17(2)8-15-9/h6-8H,3-5H2,1-2H3,(H,14,19).
What are the key properties of 4-bromo-1-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]pyrazole-5-carboxamide?
4-bromo-1-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]pyrazole-5-carboxamide has a molecular weight of 326.20 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 138013801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).