N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide

C10H16BrN3O — CID 114308682

IUPACN-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NCC(C)Br
InChIInChI=1S/C10H16BrN3O/c1-6(11)5-12-10(15)9-7(2)13-14(4)8(9)3/h6H,5H2,1-4H3,(H,12,15)
InChIKeyBUTNRUZRKDIZHY-UHFFFAOYSA-N
MW274.16 g/mol
LogP1.55
Rot. Bonds3

About N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide

N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 114308682) has the molecular formula C10H16BrN3O and a molecular weight of 274.16 g/mol. Its IUPAC name is N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID114308682
Molecular FormulaC10H16BrN3O
Molecular Weight274.16 g/mol
Exact Mass273.05
IUPAC NameN-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NCC(C)Br
InChIInChI=1S/C10H16BrN3O/c1-6(11)5-12-10(15)9-7(2)13-14(4)8(9)3/h6H,5H2,1-4H3,(H,12,15)
InChIKeyBUTNRUZRKDIZHY-UHFFFAOYSA-N
XLogP1.55
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 51.55
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

N-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114312498
N-(2-amino-3-hydroxybutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 64541906
methyl 2-hydroxy-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoate
CID 103879555
(3S)-5-methyl-3-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]hexanoic acid
CID 65493485
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide;hydrochloride
CID 119526828
N-[2-(2-chloroethyl)pentyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 106117786
N-hydroxy-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742914
N-(2-amino-2-methylpropyl)-1,3,5-trimethylpyrazole-4-carboxamide;hydrochloride
CID 119629510
2-benzyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 119233638
N-[2-(2-bromoethoxy)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 114309337
N-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 63297031
N-but-3-yn-2-yl-1,3,5-trimethylpyrazole-4-carboxamide
CID 114389977

Frequently Asked Questions

What is the IUPAC name of N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide (CID 114308682) is N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)NCC(C)Br.
What is the InChIKey of N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is BUTNRUZRKDIZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O/c1-6(11)5-12-10(15)9-7(2)13-14(4)8(9)3/h6H,5H2,1-4H3,(H,12,15).
What are the key properties of N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide?
N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 274.16 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 114308682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).