4-bromo-N-[1-(cyanomethyl)pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide

C11H11BrN6O — CID 95754828

IUPAC4-bromo-N-[1-(cyanomethyl)pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)Nc1ccn(CC#N)n1
InChIInChI=1S/C11H11BrN6O/c1-2-18-10(8(12)7-14-18)11(19)15-9-3-5-17(16-9)6-4-13/h3,5,7H,2,6H2,1H3,(H,15,16,19)
InChIKeyHBHNWHSWUCZBHI-UHFFFAOYSA-N
MW323.15 g/mol
LogP1.64
Rot. Bonds4

About 4-bromo-N-[1-(cyanomethyl)pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide

4-bromo-N-[1-(cyanomethyl)pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide (PubChem CID 95754828) has the molecular formula C11H11BrN6O and a molecular weight of 323.15 g/mol. Its IUPAC name is 4-bromo-N-[1-(cyanomethyl)pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-(cyanomethyl)pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide
PubChem CID95754828
Molecular FormulaC11H11BrN6O
Molecular Weight323.15 g/mol
Exact Mass322.02
IUPAC Name4-bromo-N-[1-(cyanomethyl)pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)Nc1ccn(CC#N)n1
InChIInChI=1S/C11H11BrN6O/c1-2-18-10(8(12)7-14-18)11(19)15-9-3-5-17(16-9)6-4-13/h3,5,7H,2,6H2,1H3,(H,15,16,19)
InChIKeyHBHNWHSWUCZBHI-UHFFFAOYSA-N
XLogP1.64
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide
CID 19476749
4-bromo-N-(4-cyanophenyl)-1-ethylpyrazole-5-carboxamide
CID 39854861
4-bromo-N-(4-bromophenyl)-1-ethylpyrazole-5-carboxamide
CID 35522791
4-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]benzamide
CID 95754984
N-[1-(cyanomethyl)pyrazol-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 95754868
4-bromo-1-ethyl-N-[1-(1-ethylpyrazol-3-yl)ethyl]pyrazole-5-carboxamide
CID 19476841
4-bromo-N-(3,4-dimethylphenyl)-1-ethylpyrazole-5-carboxamide
CID 892389
4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1-ethylpyrazole-5-carboxamide
CID 19579461
4-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxamide
CID 4770344
3-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 95754866
4-bromo-1-ethyl-N-(4-methylpyrimidin-2-yl)pyrazole-5-carboxamide
CID 35522845
2-(4-bromophenoxy)-N-[1-(cyanomethyl)pyrazol-3-yl]acetamide
CID 95754718

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(cyanomethyl)pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[1-(cyanomethyl)pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide (CID 95754828) is 4-bromo-N-[1-(cyanomethyl)pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-(cyanomethyl)pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[1-(cyanomethyl)pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide is CCn1ncc(Br)c1C(=O)Nc1ccn(CC#N)n1.
What is the InChIKey of 4-bromo-N-[1-(cyanomethyl)pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide?
The InChIKey is HBHNWHSWUCZBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN6O/c1-2-18-10(8(12)7-14-18)11(19)15-9-3-5-17(16-9)6-4-13/h3,5,7H,2,6H2,1H3,(H,15,16,19).
What are the key properties of 4-bromo-N-[1-(cyanomethyl)pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide?
4-bromo-N-[1-(cyanomethyl)pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide has a molecular weight of 323.15 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(cyanomethyl)pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 95754828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).