4-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid

C12H15BrN4O3 — CID 166259197

IUPAC4-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(CNC(=O)N2CC=C(Br)CC2)c1C(=O)O
InChIInChI=1S/C12H15BrN4O3/c1-16-10(11(18)19)8(7-15-16)6-14-12(20)17-4-2-9(13)3-5-17/h2,7H,3-6H2,1H3,(H,14,20)(H,18,19)
InChIKeyMULGIAQSMGRZQZ-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.31
Rot. Bonds3

About 4-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid

4-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 166259197) 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]methyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID166259197
Molecular FormulaC12H15BrN4O3
Molecular Weight343.18 g/mol
Exact Mass342.03
IUPAC Name4-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(CNC(=O)N2CC=C(Br)CC2)c1C(=O)O
InChIInChI=1S/C12H15BrN4O3/c1-16-10(11(18)19)8(7-15-16)6-14-12(20)17-4-2-9(13)3-5-17/h2,7H,3-6H2,1H3,(H,14,20)(H,18,19)
InChIKeyMULGIAQSMGRZQZ-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid with MolForge

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Related Compounds

4-[[(2-bromo-4-methoxybenzoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 166369316
4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 166396192
1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106037474
4-[[(5-chloro-1-phenylpyrazole-4-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 167896020
1-methyl-4-[[3-(4-methyl-1,2,4-triazol-3-yl)propanoylamino]methyl]pyrazole-5-carboxylic acid
CID 166396037
4-[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid
CID 166301805
4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid
CID 117216595
1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123293
4-[[[4-(difluoromethyl)-2-phenyl-1,3-thiazole-5-carbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 167812674
1-methyl-4-(morpholin-4-ylmethyl)pyrazole-5-carboxylic acid
CID 117216599
1-methyl-4-[[[4-(6-methylpyridazin-3-yl)benzoyl]amino]methyl]pyrazole-5-carboxylic acid
CID 167822125
1-methyl-4-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]pyrazole-5-carboxylic acid
CID 166253855

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid (CID 166259197) is 4-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(CNC(=O)N2CC=C(Br)CC2)c1C(=O)O.
What is the InChIKey of 4-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is MULGIAQSMGRZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O3/c1-16-10(11(18)19)8(7-15-16)6-14-12(20)17-4-2-9(13)3-5-17/h2,7H,3-6H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 4-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid?
4-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 1.31, 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]methyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 166259197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).