4-[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid

C12H15BrN4O3 — CID 166301805

IUPAC4-[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid
SMILESCCn1cc(NC(=O)N2CC=C(Br)CC2)c(C(=O)O)n1
InChIInChI=1S/C12H15BrN4O3/c1-2-17-7-9(10(15-17)11(18)19)14-12(20)16-5-3-8(13)4-6-16/h3,7H,2,4-6H2,1H3,(H,14,20)(H,18,19)
InChIKeyKJCGJJQYSNVHHE-UHFFFAOYSA-N
MW343.18 g/mol
LogP2.12
Rot. Bonds3

About 4-[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid

4-[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid (PubChem CID 166301805) has the molecular formula C12H15BrN4O3 and a molecular weight of 343.18 g/mol. Its IUPAC name is 4-[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid
PubChem CID166301805
Molecular FormulaC12H15BrN4O3
Molecular Weight343.18 g/mol
Exact Mass342.03
IUPAC Name4-[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid
SMILESCCn1cc(NC(=O)N2CC=C(Br)CC2)c(C(=O)O)n1
InChIInChI=1S/C12H15BrN4O3/c1-2-17-7-9(10(15-17)11(18)19)14-12(20)16-5-3-8(13)4-6-16/h3,7H,2,4-6H2,1H3,(H,14,20)(H,18,19)
InChIKeyKJCGJJQYSNVHHE-UHFFFAOYSA-N
XLogP2.12
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4,4-difluoropiperidine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid
CID 166301814
4-(cyclobutylamino)-1-ethylpyrazole-3-carboxylic acid
CID 167919630
2-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]butanoic acid
CID 166259191
4-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 166259197
trans-(1S,2S)-2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 51851333
1-ethyl-4-[[2-(1,2,3,4-tetrahydroquinolin-2-yl)acetyl]amino]pyrazole-3-carboxamide
CID 166331350
4-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxamide
CID 4770344
1-ethyl-4-[(2-fluorophenyl)methylamino]pyrazole-3-carboxylic acid
CID 19624811
(1R,2R,3S,4R)-3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124831438
1-ethyl-4-formamidopyrazole-3-carboxamide
CID 4777031
4-[[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxamide
CID 4770289
methyl 4-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19517919

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid (CID 166301805) is 4-[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid is CCn1cc(NC(=O)N2CC=C(Br)CC2)c(C(=O)O)n1.
What is the InChIKey of 4-[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid?
The InChIKey is KJCGJJQYSNVHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O3/c1-2-17-7-9(10(15-17)11(18)19)14-12(20)16-5-3-8(13)4-6-16/h3,7H,2,4-6H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 4-[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid?
4-[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 166301805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).