N-(4-bromobutan-2-yl)-1,3-diethylpyrazole-5-carboxamide

C12H20BrN3O — CID 83180018

IUPACN-(4-bromobutan-2-yl)-1,3-diethylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NC(C)CCBr)n(CC)n1
InChIInChI=1S/C12H20BrN3O/c1-4-10-8-11(16(5-2)15-10)12(17)14-9(3)6-7-13/h8-9H,4-7H2,1-3H3,(H,14,17)
InChIKeyIWCUJYYKGJTTFB-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.37
Rot. Bonds6

About N-(4-bromobutan-2-yl)-1,3-diethylpyrazole-5-carboxamide

N-(4-bromobutan-2-yl)-1,3-diethylpyrazole-5-carboxamide (PubChem CID 83180018) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is N-(4-bromobutan-2-yl)-1,3-diethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromobutan-2-yl)-1,3-diethylpyrazole-5-carboxamide
PubChem CID83180018
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC NameN-(4-bromobutan-2-yl)-1,3-diethylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NC(C)CCBr)n(CC)n1
InChIInChI=1S/C12H20BrN3O/c1-4-10-8-11(16(5-2)15-10)12(17)14-9(3)6-7-13/h8-9H,4-7H2,1-3H3,(H,14,17)
InChIKeyIWCUJYYKGJTTFB-UHFFFAOYSA-N
XLogP2.37
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-N-(1-hydroxy-4-methylpentan-3-yl)pyrazole-5-carboxamide
CID 106352951
methyl 2-[(1,3-diethylpyrazole-5-carbonyl)amino]propanoate
CID 66120627
N-(1-amino-4-methylpentan-3-yl)-1,3-diethylpyrazole-5-carboxamide
CID 106356961
N-(1-amino-1-sulfanylidenepropan-2-yl)-1,3-diethylpyrazole-5-carboxamide
CID 66121975
1,3-diethyl-N-(3-methyl-2-oxobutyl)pyrazole-5-carboxamide
CID 66121592
1,3-diethyl-N-(3-methyl-2-propan-2-ylbutyl)pyrazole-5-carboxamide
CID 102914495
N-(2-aminopropyl)-1,3-diethylpyrazole-5-carboxamide
CID 66120033
N-(4-amino-2-methylbutyl)-1,3-diethylpyrazole-5-carboxamide
CID 66122010
N-(1-chloro-4,4-dimethylpentan-3-yl)-1,3-diethylpyrazole-5-carboxamide
CID 106355702
N-(2-amino-3-methylbutyl)-1,3-diethylpyrazole-5-carboxamide
CID 66121415
1,3-diethyl-N-[1-(2H-tetrazol-5-yl)ethyl]pyrazole-5-carboxamide
CID 66120822
3-amino-N-butan-2-yl-1-ethylpyrazole-5-carboxamide
CID 122171294

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutan-2-yl)-1,3-diethylpyrazole-5-carboxamide?
The IUPAC name of N-(4-bromobutan-2-yl)-1,3-diethylpyrazole-5-carboxamide (CID 83180018) is N-(4-bromobutan-2-yl)-1,3-diethylpyrazole-5-carboxamide.
What is the SMILES notation for N-(4-bromobutan-2-yl)-1,3-diethylpyrazole-5-carboxamide?
The canonical SMILES for N-(4-bromobutan-2-yl)-1,3-diethylpyrazole-5-carboxamide is CCc1cc(C(=O)NC(C)CCBr)n(CC)n1.
What is the InChIKey of N-(4-bromobutan-2-yl)-1,3-diethylpyrazole-5-carboxamide?
The InChIKey is IWCUJYYKGJTTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-4-10-8-11(16(5-2)15-10)12(17)14-9(3)6-7-13/h8-9H,4-7H2,1-3H3,(H,14,17).
What are the key properties of N-(4-bromobutan-2-yl)-1,3-diethylpyrazole-5-carboxamide?
N-(4-bromobutan-2-yl)-1,3-diethylpyrazole-5-carboxamide has a molecular weight of 302.22 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutan-2-yl)-1,3-diethylpyrazole-5-carboxamide is sourced from PubChem (CID 83180018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).