1-[(4-bromopyrazol-1-yl)methyl]-N-butan-2-ylpyrazole-3-carboxamide

C12H16BrN5O — CID 19271750

IUPAC1-[(4-bromopyrazol-1-yl)methyl]-N-butan-2-ylpyrazole-3-carboxamide
SMILESCCC(C)NC(=O)c1ccn(Cn2cc(Br)cn2)n1
InChIInChI=1S/C12H16BrN5O/c1-3-9(2)15-12(19)11-4-5-17(16-11)8-18-7-10(13)6-14-18/h4-7,9H,3,8H2,1-2H3,(H,15,19)
InChIKeyKKGMLTPWHYRJBG-UHFFFAOYSA-N
MW326.20 g/mol
LogP1.88
Rot. Bonds5

About 1-[(4-bromopyrazol-1-yl)methyl]-N-butan-2-ylpyrazole-3-carboxamide

1-[(4-bromopyrazol-1-yl)methyl]-N-butan-2-ylpyrazole-3-carboxamide (PubChem CID 19271750) has the molecular formula C12H16BrN5O and a molecular weight of 326.20 g/mol. Its IUPAC name is 1-[(4-bromopyrazol-1-yl)methyl]-N-butan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromopyrazol-1-yl)methyl]-N-butan-2-ylpyrazole-3-carboxamide
PubChem CID19271750
Molecular FormulaC12H16BrN5O
Molecular Weight326.20 g/mol
Exact Mass325.05
IUPAC Name1-[(4-bromopyrazol-1-yl)methyl]-N-butan-2-ylpyrazole-3-carboxamide
SMILESCCC(C)NC(=O)c1ccn(Cn2cc(Br)cn2)n1
InChIInChI=1S/C12H16BrN5O/c1-3-9(2)15-12(19)11-4-5-17(16-11)8-18-7-10(13)6-14-18/h4-7,9H,3,8H2,1-2H3,(H,15,19)
InChIKeyKKGMLTPWHYRJBG-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-bromopyrazol-1-yl)methyl]-N-ethylpyrazole-3-carboxamide
CID 19271904
1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19271709
1-[(4-bromopyrazol-1-yl)methyl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]pyrazole-3-carboxamide
CID 19271760
1-[(4-bromopyrazol-1-yl)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)pyrazole-3-carboxamide
CID 19271850
1-[(4-bromopyrazol-1-yl)methyl]-N-phenylpyrazole-3-carboxamide
CID 19271719
4-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
CID 19271796
1-[(4-bromopyrazol-1-yl)methyl]-N-(4-phenylphenyl)pyrazole-3-carboxamide
CID 19271730
ethyl 2-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19271701
1-[(4-bromopyrazol-1-yl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazole-3-carboxamide
CID 19271925
1-[(4-bromopyrazol-1-yl)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide
CID 19271635
1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19271916
N-[(2R)-butan-2-yl]-1-methylpyrazole-3-carboxamide
CID 35763827

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromopyrazol-1-yl)methyl]-N-butan-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromopyrazol-1-yl)methyl]-N-butan-2-ylpyrazole-3-carboxamide (CID 19271750) is 1-[(4-bromopyrazol-1-yl)methyl]-N-butan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromopyrazol-1-yl)methyl]-N-butan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromopyrazol-1-yl)methyl]-N-butan-2-ylpyrazole-3-carboxamide is CCC(C)NC(=O)c1ccn(Cn2cc(Br)cn2)n1.
What is the InChIKey of 1-[(4-bromopyrazol-1-yl)methyl]-N-butan-2-ylpyrazole-3-carboxamide?
The InChIKey is KKGMLTPWHYRJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5O/c1-3-9(2)15-12(19)11-4-5-17(16-11)8-18-7-10(13)6-14-18/h4-7,9H,3,8H2,1-2H3,(H,15,19).
What are the key properties of 1-[(4-bromopyrazol-1-yl)methyl]-N-butan-2-ylpyrazole-3-carboxamide?
1-[(4-bromopyrazol-1-yl)methyl]-N-butan-2-ylpyrazole-3-carboxamide has a molecular weight of 326.20 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromopyrazol-1-yl)methyl]-N-butan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 19271750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).