3,5-dimethyl-1H-pyrazol-4-amine;3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxylic acid;1-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-pyridinyl]ethanone;methyl 3-bromopyridine-4-carboxylate

C37H43BrN10O5 — CID 159064136

IUPAC3,5-dimethyl-1H-pyrazol-4-amine;3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxylic acid;1-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-pyridinyl]ethanone;methyl 3-bromopyridine-4-carboxylate
SMILESCC(=O)c1ccncc1Cc1c(C)n[nH]c1C.COC(=O)c1ccncc1Br.Cc1n[nH]c(C)c1Cc1cnccc1C(=O)O.Cc1n[nH]c(C)c1N
InChIInChI=1S/C13H15N3O.C12H13N3O2.C7H6BrNO2.C5H9N3/c1-8-13(9(2)16-15-8)6-11-7-14-5-4-12(11)10(3)17;1-7-11(8(2)15-14-7)5-9-6-13-4-3-10(9)12(16)17;1-11-7(10)5-2-3-9-4-6(5)8;1-3-5(6)4(2)8-7-3/h4-5,7H,6H2,1-3H3,(H,15,16);3-4,6H,5H2,1-2H3,(H,14,15)(H,16,17);2-4H,1H3;6H2,1-2H3,(H,7,8)
InChIKeyJYVOHMGUCNBJBS-UHFFFAOYSA-N
MW787.72 g/mol
LogP6.16
Rot. Bonds7

About 3,5-dimethyl-1H-pyrazol-4-amine;3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxylic acid;1-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-pyridinyl]ethanone;methyl 3-bromopyridine-4-carboxylate

3,5-dimethyl-1H-pyrazol-4-amine;3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxylic acid;1-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-pyridinyl]ethanone;methyl 3-bromopyridine-4-carboxylate (PubChem CID 159064136) has the molecular formula C37H43BrN10O5 and a molecular weight of 787.72 g/mol. Its IUPAC name is 3,5-dimethyl-1H-pyrazol-4-amine;3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxylic acid;1-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-pyridinyl]ethanone;methyl 3-bromopyridine-4-carboxylate.

Molecular Properties

Compound Name3,5-dimethyl-1H-pyrazol-4-amine;3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxylic acid;1-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-pyridinyl]ethanone;methyl 3-bromopyridine-4-carboxylate
PubChem CID159064136
Molecular FormulaC37H43BrN10O5
Molecular Weight787.72 g/mol
Exact Mass786.26
IUPAC Name3,5-dimethyl-1H-pyrazol-4-amine;3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxylic acid;1-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-pyridinyl]ethanone;methyl 3-bromopyridine-4-carboxylate
SMILESCC(=O)c1ccncc1Cc1c(C)n[nH]c1C.COC(=O)c1ccncc1Br.Cc1n[nH]c(C)c1Cc1cnccc1C(=O)O.Cc1n[nH]c(C)c1N
InChIInChI=1S/C13H15N3O.C12H13N3O2.C7H6BrNO2.C5H9N3/c1-8-13(9(2)16-15-8)6-11-7-14-5-4-12(11)10(3)17;1-7-11(8(2)15-14-7)5-9-6-13-4-3-10(9)12(16)17;1-11-7(10)5-2-3-9-4-6(5)8;1-3-5(6)4(2)8-7-3/h4-5,7H,6H2,1-3H3,(H,15,16);3-4,6H,5H2,1-2H3,(H,14,15)(H,16,17);2-4H,1H3;6H2,1-2H3,(H,7,8)
InChIKeyJYVOHMGUCNBJBS-UHFFFAOYSA-N
XLogP6.16
TPSA231.40 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.72
LogP ≤ 56.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 3,5-dimethyl-1H-pyrazol-4-amine;3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxylic acid;1-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-pyridinyl]ethanone;methyl 3-bromopyridine-4-carboxylate with MolForge

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Related Compounds

benzylhydrazine;1-benzyl-5-methylpyrazol-4-amine;2-(1-benzyl-5-methylpyrazol-4-yl)isoindole-1,3-dione;3-[(1-benzyl-5-methylpyrazol-4-yl)methyl]pyridine-4-carboxylic acid;2-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]isoindole-1,3-dione;ethane;ethanol;methyl 3-[(1-benzyl-5-methylpyrazol-4-yl)methyl]pyridine-4-carboxylate;methyl 3-bromopyridine-4-carboxylate
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3-[[5-Ethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[5-ethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyridine-4-carboxylate
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3-Bromopyrazolo[1,5-a]pyridine;ethyl prop-2-ynoate;ethyl pyrazolo[1,5-a]pyridine-3-carboxylate;pyrazolo[1,5-a]pyridine-3-carboxylic acid;pyridin-1-ium-1-amine;iodide
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methyl 3-bromopyridine-4-carboxylate;1-methyl-4-(3-methyl-4-nitropyrazol-1-yl)piperidine;1-methyl-4-(5-methyl-4-nitropyrazol-1-yl)piperidine;3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-amine;5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-amine;3-[[3-methyl-2-(1-methylpiperidin-4-yl)-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid;1-[3-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]ethanone;3-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;1-[3-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-4-pyridinyl]ethanone;4-(3-methyl-4-nitropyrazol-1-yl)piperidine;4-(5-methyl-4-nitropyrazol-1-yl)piperidine
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sodium;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyrazol-1-ylpyridine-3-carboxylate;1H-pyrazole;5-pyrazol-1-ylpyridine-3-carboxylic acid;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide
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3,5-Dimethyl-1-phenylpyrazol-4-amine;3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyridine-4-carboxylic acid;1-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-pyridinyl]ethanone;4-hydroxy-3-nitrosopent-3-en-2-one;methyl 3-bromopyridine-4-carboxylate;pentane-2,4-dione;phenylmethanamine
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CID 158635547
Bromobenzene;methyl 3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate;methyl 3-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate;3-[[3-methyl-1-(1-phenylpiperidin-4-yl)pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-(1-phenylpiperidin-4-yl)pyrazol-4-yl]methyl]pyridine-4-carboxylic acid
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3-[[1-(1-Ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate
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Ethyl 5-amino-2-ethylpyrazolo[1,5-a]pyridine-3-carboxylate;ethyl 5-bromo-2-ethylpyrazolo[1,5-a]pyridine-3-carboxylate;ethyl 2-ethyl-5-methylpyrazolo[1,5-a]pyridine-3-carboxylate
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Methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylic acid
CID 159486109

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1H-pyrazol-4-amine;3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxylic acid;1-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-pyridinyl]ethanone;methyl 3-bromopyridine-4-carboxylate?
The IUPAC name of 3,5-dimethyl-1H-pyrazol-4-amine;3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxylic acid;1-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-pyridinyl]ethanone;methyl 3-bromopyridine-4-carboxylate (CID 159064136) is 3,5-dimethyl-1H-pyrazol-4-amine;3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxylic acid;1-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-pyridinyl]ethanone;methyl 3-bromopyridine-4-carboxylate.
What is the SMILES notation for 3,5-dimethyl-1H-pyrazol-4-amine;3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxylic acid;1-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-pyridinyl]ethanone;methyl 3-bromopyridine-4-carboxylate?
The canonical SMILES for 3,5-dimethyl-1H-pyrazol-4-amine;3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxylic acid;1-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-pyridinyl]ethanone;methyl 3-bromopyridine-4-carboxylate is CC(=O)c1ccncc1Cc1c(C)n[nH]c1C.COC(=O)c1ccncc1Br.Cc1n[nH]c(C)c1Cc1cnccc1C(=O)O.Cc1n[nH]c(C)c1N.
What is the InChIKey of 3,5-dimethyl-1H-pyrazol-4-amine;3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxylic acid;1-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-pyridinyl]ethanone;methyl 3-bromopyridine-4-carboxylate?
The InChIKey is JYVOHMGUCNBJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O.C12H13N3O2.C7H6BrNO2.C5H9N3/c1-8-13(9(2)16-15-8)6-11-7-14-5-4-12(11)10(3)17;1-7-11(8(2)15-14-7)5-9-6-13-4-3-10(9)12(16)17;1-11-7(10)5-2-3-9-4-6(5)8;1-3-5(6)4(2)8-7-3/h4-5,7H,6H2,1-3H3,(H,15,16);3-4,6H,5H2,1-2H3,(H,14,15)(H,16,17);2-4H,1H3;6H2,1-2H3,(H,7,8).
What are the key properties of 3,5-dimethyl-1H-pyrazol-4-amine;3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxylic acid;1-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-pyridinyl]ethanone;methyl 3-bromopyridine-4-carboxylate?
3,5-dimethyl-1H-pyrazol-4-amine;3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxylic acid;1-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-pyridinyl]ethanone;methyl 3-bromopyridine-4-carboxylate has a molecular weight of 787.72 g/mol, XLogP of 6.16, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1H-pyrazol-4-amine;3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxylic acid;1-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-pyridinyl]ethanone;methyl 3-bromopyridine-4-carboxylate is sourced from PubChem (CID 159064136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).