N-[(3-bromo-5-methoxyphenyl)methyl]-1,4-dimethylpyrazole-5-carboxamide

C14H16BrN3O2 — CID 138024349

IUPACN-[(3-bromo-5-methoxyphenyl)methyl]-1,4-dimethylpyrazole-5-carboxamide
SMILESCOc1cc(Br)cc(CNC(=O)c2c(C)cnn2C)c1
InChIInChI=1S/C14H16BrN3O2/c1-9-7-17-18(2)13(9)14(19)16-8-10-4-11(15)6-12(5-10)20-3/h4-7H,8H2,1-3H3,(H,16,19)
InChIKeyJJXYILUXKCGLDR-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.43
Rot. Bonds4

About N-[(3-bromo-5-methoxyphenyl)methyl]-1,4-dimethylpyrazole-5-carboxamide

N-[(3-bromo-5-methoxyphenyl)methyl]-1,4-dimethylpyrazole-5-carboxamide (PubChem CID 138024349) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxyphenyl)methyl]-1,4-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxyphenyl)methyl]-1,4-dimethylpyrazole-5-carboxamide
PubChem CID138024349
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC NameN-[(3-bromo-5-methoxyphenyl)methyl]-1,4-dimethylpyrazole-5-carboxamide
SMILESCOc1cc(Br)cc(CNC(=O)c2c(C)cnn2C)c1
InChIInChI=1S/C14H16BrN3O2/c1-9-7-17-18(2)13(9)14(19)16-8-10-4-11(15)6-12(5-10)20-3/h4-7H,8H2,1-3H3,(H,16,19)
InChIKeyJJXYILUXKCGLDR-UHFFFAOYSA-N
XLogP2.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-5-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 138024373
4-amino-N-[(3-bromophenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 65359695
1,4-dimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 154780893
N-[(3-bromo-5-methoxyphenyl)methyl]-3-ethyl-1,2-oxazole-4-carboxamide
CID 138024347
N-[(3-bromo-5-methoxyphenyl)methyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 138024351
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3,5-dimethoxybenzamide
CID 19296461
(3,5-dimethoxyphenyl)methylcarbamic acid
CID 67370524
4-[[(2-bromo-4-methoxybenzoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 166369316
3-[(3,5-dimethoxyphenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19579262
N-[(3-bromo-5-methoxyphenyl)methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 138024366
(5-bromo-2-methoxyphenyl)-(1,4-dimethylpyrazol-5-yl)methanone
CID 112742469
N-[(3,5-dimethoxyphenyl)methyl]-1,5-dimethylpyrazol-4-amine
CID 19625831

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxyphenyl)methyl]-1,4-dimethylpyrazole-5-carboxamide?
The IUPAC name of N-[(3-bromo-5-methoxyphenyl)methyl]-1,4-dimethylpyrazole-5-carboxamide (CID 138024349) is N-[(3-bromo-5-methoxyphenyl)methyl]-1,4-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(3-bromo-5-methoxyphenyl)methyl]-1,4-dimethylpyrazole-5-carboxamide?
The canonical SMILES for N-[(3-bromo-5-methoxyphenyl)methyl]-1,4-dimethylpyrazole-5-carboxamide is COc1cc(Br)cc(CNC(=O)c2c(C)cnn2C)c1.
What is the InChIKey of N-[(3-bromo-5-methoxyphenyl)methyl]-1,4-dimethylpyrazole-5-carboxamide?
The InChIKey is JJXYILUXKCGLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-9-7-17-18(2)13(9)14(19)16-8-10-4-11(15)6-12(5-10)20-3/h4-7H,8H2,1-3H3,(H,16,19).
What are the key properties of N-[(3-bromo-5-methoxyphenyl)methyl]-1,4-dimethylpyrazole-5-carboxamide?
N-[(3-bromo-5-methoxyphenyl)methyl]-1,4-dimethylpyrazole-5-carboxamide has a molecular weight of 338.21 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxyphenyl)methyl]-1,4-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 138024349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).