N-[2-(4-bromophenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide

C13H14BrN3O — CID 112529158

IUPACN-[2-(4-bromophenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCCc2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C13H14BrN3O/c1-9-8-12(17-16-9)13(18)15-7-6-10-2-4-11(14)5-3-10/h2-5,8H,6-7H2,1H3,(H,15,18)(H,16,17)
InChIKeyZDYCSEHSZRLWTJ-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.45
Rot. Bonds4

About N-[2-(4-bromophenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide

N-[2-(4-bromophenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 112529158) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID112529158
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC NameN-[2-(4-bromophenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCCc2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C13H14BrN3O/c1-9-8-12(17-16-9)13(18)15-7-6-10-2-4-11(14)5-3-10/h2-5,8H,6-7H2,1H3,(H,15,18)(H,16,17)
InChIKeyZDYCSEHSZRLWTJ-UHFFFAOYSA-N
XLogP2.45
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-fluoroethyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 130978682
N-(6-bromohexyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 141446683
N-[(4-bromo-2-chlorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 47446049
N-(5-hydroxypentyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 110484276
N-[2-(4-chlorophenyl)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 47245043
N-[2-(1H-benzimidazol-2-yl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 47293402
methyl 5-[(5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoate
CID 86848865
N-[1-(4-bromophenyl)propan-2-yl]-5-propyl-1H-pyrazole-3-carboxamide
CID 55717161
5-[(2-methoxyphenoxy)methyl]-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide
CID 56759334
5-(5-methylfuran-2-yl)-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide
CID 112829139
N-[4-(diethylamino)butyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 110484320
N-[2-(4-hydroxyphenyl)ethyl]-2H-triazole-4-carboxamide
CID 78969850

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[2-(4-bromophenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide (CID 112529158) is N-[2-(4-bromophenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-bromophenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(4-bromophenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)NCCc2ccc(Br)cc2)n[nH]1.
What is the InChIKey of N-[2-(4-bromophenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is ZDYCSEHSZRLWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-9-8-12(17-16-9)13(18)15-7-6-10-2-4-11(14)5-3-10/h2-5,8H,6-7H2,1H3,(H,15,18)(H,16,17).
What are the key properties of N-[2-(4-bromophenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide?
N-[2-(4-bromophenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 308.18 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 112529158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).