3-[5-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]pyrazol-1-yl]propanoic acid

C14H18BrN5O3 — CID 19491830

IUPAC3-[5-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCn1cc(Br)c(CN(C)C(=O)c2ccnn2CCC(=O)O)n1
InChIInChI=1S/C14H18BrN5O3/c1-3-19-8-10(15)11(17-19)9-18(2)14(23)12-4-6-16-20(12)7-5-13(21)22/h4,6,8H,3,5,7,9H2,1-2H3,(H,21,22)
InChIKeyQNYYQCJVZFOGHE-UHFFFAOYSA-N
MW384.23 g/mol
LogP1.61
Rot. Bonds7

About 3-[5-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]pyrazol-1-yl]propanoic acid

3-[5-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19491830) has the molecular formula C14H18BrN5O3 and a molecular weight of 384.23 g/mol. Its IUPAC name is 3-[5-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19491830
Molecular FormulaC14H18BrN5O3
Molecular Weight384.23 g/mol
Exact Mass383.06
IUPAC Name3-[5-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCn1cc(Br)c(CN(C)C(=O)c2ccnn2CCC(=O)O)n1
InChIInChI=1S/C14H18BrN5O3/c1-3-19-8-10(15)11(17-19)9-18(2)14(23)12-4-6-16-20(12)7-5-13(21)22/h4,6,8H,3,5,7,9H2,1-2H3,(H,21,22)
InChIKeyQNYYQCJVZFOGHE-UHFFFAOYSA-N
XLogP1.61
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 4776582
3-[5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-methylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19490092
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19278009
3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498314
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-(5-methylpyrazol-1-yl)propanamide
CID 19558355
3-bromo-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19451986
4-bromo-N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N,1-dimethylpyrazole-5-carboxamide
CID 19507618
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-iodo-N,1-dimethylpyrazole-3-carboxamide
CID 19277989
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(4-chloro-3-methylpyrazol-1-yl)-N-methylpropanamide
CID 19558391
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 19451997
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-bromopyrazol-1-yl)-N-methylacetamide
CID 19531206
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-methoxy-N-methylbenzamide
CID 19451851

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]pyrazol-1-yl]propanoic acid (CID 19491830) is 3-[5-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]pyrazol-1-yl]propanoic acid is CCn1cc(Br)c(CN(C)C(=O)c2ccnn2CCC(=O)O)n1.
What is the InChIKey of 3-[5-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is QNYYQCJVZFOGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5O3/c1-3-19-8-10(15)11(17-19)9-18(2)14(23)12-4-6-16-20(12)7-5-13(21)22/h4,6,8H,3,5,7,9H2,1-2H3,(H,21,22).
What are the key properties of 3-[5-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]pyrazol-1-yl]propanoic acid?
3-[5-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 384.23 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19491830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).