N-benzyl-4-bromo-1-ethylpyrazole-3-carboxamide

C13H14BrN3O — CID 35530712

IUPACN-benzyl-4-bromo-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)NCc2ccccc2)n1
InChIInChI=1S/C13H14BrN3O/c1-2-17-9-11(14)12(16-17)13(18)15-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,15,18)
InChIKeyVWKBCBGFWSJQRY-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.60
Rot. Bonds4

About N-benzyl-4-bromo-1-ethylpyrazole-3-carboxamide

N-benzyl-4-bromo-1-ethylpyrazole-3-carboxamide (PubChem CID 35530712) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is N-benzyl-4-bromo-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-bromo-1-ethylpyrazole-3-carboxamide
PubChem CID35530712
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC NameN-benzyl-4-bromo-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)NCc2ccccc2)n1
InChIInChI=1S/C13H14BrN3O/c1-2-17-9-11(14)12(16-17)13(18)15-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,15,18)
InChIKeyVWKBCBGFWSJQRY-UHFFFAOYSA-N
XLogP2.60
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(2,4-difluorophenyl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 891679
4-bromo-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 790519
N-(1-benzylpiperidin-4-yl)-2-methylpyrazole-3-carboxamide
CID 6468083
3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-propylbenzamide
CID 658373
N-(2-bromophenyl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 831954
N-(2-bromo-4-methylphenyl)-1-methyl-1H-pyrazole-3-carboxamide
CID 832004
4-bromo-N-(2,4-difluorophenyl)-1-ethyl-1H-pyrazole-5-carboxamide
CID 892592
N-(2,4-dibromophenyl)-1-methyl-1H-pyrazole-3-carboxamide
CID 1009261
2-bromo-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]benzamide
CID 1225310
4-bromo-1-ethyl-N-{5-nitro-2-methylphenyl}-1H-pyrazole-5-carboxamide
CID 1225392
4-chloro-1-ethyl-N-(1-phenylethyl)-1H-pyrazole-5-carboxamide
CID 2941510
4-bromo-1-ethyl-N-(2-fluoro-5-methylphenyl)-1H-pyrazole-5-carboxamide
CID 3239332

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-bromo-1-ethylpyrazole-3-carboxamide?
The IUPAC name of N-benzyl-4-bromo-1-ethylpyrazole-3-carboxamide (CID 35530712) is N-benzyl-4-bromo-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-benzyl-4-bromo-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-benzyl-4-bromo-1-ethylpyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)NCc2ccccc2)n1.
What is the InChIKey of N-benzyl-4-bromo-1-ethylpyrazole-3-carboxamide?
The InChIKey is VWKBCBGFWSJQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-2-17-9-11(14)12(16-17)13(18)15-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,15,18).
What are the key properties of N-benzyl-4-bromo-1-ethylpyrazole-3-carboxamide?
N-benzyl-4-bromo-1-ethylpyrazole-3-carboxamide has a molecular weight of 308.18 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-bromo-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 35530712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).