1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide

C18H20BrN5O — CID 35327322

IUPAC1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide
SMILESCc1nn(Cn2ccc(C(=O)NCCc3ccccc3)n2)c(C)c1Br
InChIInChI=1S/C18H20BrN5O/c1-13-17(19)14(2)24(21-13)12-23-11-9-16(22-23)18(25)20-10-8-15-6-4-3-5-7-15/h3-7,9,11H,8,10,12H2,1-2H3,(H,20,25)
InChIKeyZOAUEKLLZMGERD-UHFFFAOYSA-N
MW402.30 g/mol
LogP2.94
Rot. Bonds6

About 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide

1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide (PubChem CID 35327322) has the molecular formula C18H20BrN5O and a molecular weight of 402.30 g/mol. Its IUPAC name is 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide
PubChem CID35327322
Molecular FormulaC18H20BrN5O
Molecular Weight402.30 g/mol
Exact Mass401.09
IUPAC Name1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide
SMILESCc1nn(Cn2ccc(C(=O)NCCc3ccccc3)n2)c(C)c1Br
InChIInChI=1S/C18H20BrN5O/c1-13-17(19)14(2)24(21-13)12-23-11-9-16(22-23)18(25)20-10-8-15-6-4-3-5-7-15/h3-7,9,11H,8,10,12H2,1-2H3,(H,20,25)
InChIKeyZOAUEKLLZMGERD-UHFFFAOYSA-N
XLogP2.94
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide
CID 19264186
4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride
CID 19264241
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(4-bromopyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19282907
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
CID 19264318
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]pyrazole-3-carboxamide
CID 35327288
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide
CID 19264288
2-[3-(2-phenylethylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19623363
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-methylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19264280
N-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19264401
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19264337
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 35327127
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273541

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide (CID 35327322) is 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide is Cc1nn(Cn2ccc(C(=O)NCCc3ccccc3)n2)c(C)c1Br.
What is the InChIKey of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide?
The InChIKey is ZOAUEKLLZMGERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O/c1-13-17(19)14(2)24(21-13)12-23-11-9-16(22-23)18(25)20-10-8-15-6-4-3-5-7-15/h3-7,9,11H,8,10,12H2,1-2H3,(H,20,25).
What are the key properties of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide?
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide has a molecular weight of 402.30 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 35327322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).