4-bromo-N,N-diethyl-1H-pyrazole-5-carboxamide

C8H12BrN3O — CID 39854761

IUPAC4-bromo-N,N-diethyl-1H-pyrazole-5-carboxamide
SMILESCCN(CC)C(=O)c1[nH]ncc1Br
InChIInChI=1S/C8H12BrN3O/c1-3-12(4-2)8(13)7-6(9)5-10-11-7/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyDZNSGRXXILEMHH-UHFFFAOYSA-N
MW246.11 g/mol
LogP1.65
Rot. Bonds3

About 4-bromo-N,N-diethyl-1H-pyrazole-5-carboxamide

4-bromo-N,N-diethyl-1H-pyrazole-5-carboxamide (PubChem CID 39854761) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is 4-bromo-N,N-diethyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N,N-diethyl-1H-pyrazole-5-carboxamide
PubChem CID39854761
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name4-bromo-N,N-diethyl-1H-pyrazole-5-carboxamide
SMILESCCN(CC)C(=O)c1[nH]ncc1Br
InChIInChI=1S/C8H12BrN3O/c1-3-12(4-2)8(13)7-6(9)5-10-11-7/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyDZNSGRXXILEMHH-UHFFFAOYSA-N
XLogP1.65
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N-diethyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N,N-diethyl-1H-pyrazole-5-carboxamide (CID 39854761) is 4-bromo-N,N-diethyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N,N-diethyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N,N-diethyl-1H-pyrazole-5-carboxamide is CCN(CC)C(=O)c1[nH]ncc1Br.
What is the InChIKey of 4-bromo-N,N-diethyl-1H-pyrazole-5-carboxamide?
The InChIKey is DZNSGRXXILEMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-3-12(4-2)8(13)7-6(9)5-10-11-7/h5H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 4-bromo-N,N-diethyl-1H-pyrazole-5-carboxamide?
4-bromo-N,N-diethyl-1H-pyrazole-5-carboxamide has a molecular weight of 246.11 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N-diethyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 39854761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).