3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid

C13H16BrN5O3 — CID 19498314

IUPAC3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCn1cc(Br)c(CN(C)C(=O)c2nn(C)cc2C(=O)O)n1
InChIInChI=1S/C13H16BrN5O3/c1-4-19-6-9(14)10(15-19)7-17(2)12(20)11-8(13(21)22)5-18(3)16-11/h5-6H,4,7H2,1-3H3,(H,21,22)
InChIKeyACQCTXJGPBEBTA-UHFFFAOYSA-N
MW370.21 g/mol
LogP1.37
Rot. Bonds5

About 3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid

3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 19498314) has the molecular formula C13H16BrN5O3 and a molecular weight of 370.21 g/mol. Its IUPAC name is 3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID19498314
Molecular FormulaC13H16BrN5O3
Molecular Weight370.21 g/mol
Exact Mass369.04
IUPAC Name3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCn1cc(Br)c(CN(C)C(=O)c2nn(C)cc2C(=O)O)n1
InChIInChI=1S/C13H16BrN5O3/c1-4-19-6-9(14)10(15-19)7-17(2)12(20)11-8(13(21)22)5-18(3)16-11/h5-6H,4,7H2,1-3H3,(H,21,22)
InChIKeyACQCTXJGPBEBTA-UHFFFAOYSA-N
XLogP1.37
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 19498314) is 3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid is CCn1cc(Br)c(CN(C)C(=O)c2nn(C)cc2C(=O)O)n1.
What is the InChIKey of 3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is ACQCTXJGPBEBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O3/c1-4-19-6-9(14)10(15-19)7-17(2)12(20)11-8(13(21)22)5-18(3)16-11/h5-6H,4,7H2,1-3H3,(H,21,22).
What are the key properties of 3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid?
3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 370.21 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 19498314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).