3-[(4-bromo-1-methylpyrazol-3-yl)methyl]pyridine;1-methyl-3-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid

C21H21BrN6O2 — CID 159764124

IUPAC3-[(4-bromo-1-methylpyrazol-3-yl)methyl]pyridine;1-methyl-3-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
SMILESCn1cc(Br)c(Cc2cccnc2)n1.Cn1cc(C(=O)O)c(Cc2cccnc2)n1
InChIInChI=1S/C11H11N3O2.C10H10BrN3/c1-14-7-9(11(15)16)10(13-14)5-8-3-2-4-12-6-8;1-14-7-9(11)10(13-14)5-8-3-2-4-12-6-8/h2-4,6-7H,5H2,1H3,(H,15,16);2-4,6-7H,5H2,1H3
InChIKeyNFGVPDHSDXGNNE-UHFFFAOYSA-N
MW469.34 g/mol
LogP3.27
Rot. Bonds5

About 3-[(4-bromo-1-methylpyrazol-3-yl)methyl]pyridine;1-methyl-3-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid

3-[(4-bromo-1-methylpyrazol-3-yl)methyl]pyridine;1-methyl-3-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid (PubChem CID 159764124) has the molecular formula C21H21BrN6O2 and a molecular weight of 469.34 g/mol. Its IUPAC name is 3-[(4-bromo-1-methylpyrazol-3-yl)methyl]pyridine;1-methyl-3-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromo-1-methylpyrazol-3-yl)methyl]pyridine;1-methyl-3-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
PubChem CID159764124
Molecular FormulaC21H21BrN6O2
Molecular Weight469.34 g/mol
Exact Mass468.09
IUPAC Name3-[(4-bromo-1-methylpyrazol-3-yl)methyl]pyridine;1-methyl-3-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
SMILESCn1cc(Br)c(Cc2cccnc2)n1.Cn1cc(C(=O)O)c(Cc2cccnc2)n1
InChIInChI=1S/C11H11N3O2.C10H10BrN3/c1-14-7-9(11(15)16)10(13-14)5-8-3-2-4-12-6-8;1-14-7-9(11)10(13-14)5-8-3-2-4-12-6-8/h2-4,6-7H,5H2,1H3,(H,15,16);2-4,6-7H,5H2,1H3
InChIKeyNFGVPDHSDXGNNE-UHFFFAOYSA-N
XLogP3.27
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid
CID 976454
1-phenyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid
CID 752171
1-benzyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid
CID 2497643
6-[(6-Bromo-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151285
1-phenyl-5-pyridin-4-yl-1H-pyrazole-4-carboxylic acid
CID 20855127
3-(4-bromophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 2873589
1-methyl-3-(pyridin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 39095960
3-(3-bromophenyl)-1-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid
CID 43543105
6-Bromopyrazolo(1,5-a)pyridine-3-carboxylic acid
CID 57372319
1-methyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid
CID 43141389
1-methyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid
CID 43141390
3-(4-Fluorophenyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid
CID 43543095

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-methylpyrazol-3-yl)methyl]pyridine;1-methyl-3-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-[(4-bromo-1-methylpyrazol-3-yl)methyl]pyridine;1-methyl-3-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid (CID 159764124) is 3-[(4-bromo-1-methylpyrazol-3-yl)methyl]pyridine;1-methyl-3-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-bromo-1-methylpyrazol-3-yl)methyl]pyridine;1-methyl-3-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-bromo-1-methylpyrazol-3-yl)methyl]pyridine;1-methyl-3-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid is Cn1cc(Br)c(Cc2cccnc2)n1.Cn1cc(C(=O)O)c(Cc2cccnc2)n1.
What is the InChIKey of 3-[(4-bromo-1-methylpyrazol-3-yl)methyl]pyridine;1-methyl-3-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid?
The InChIKey is NFGVPDHSDXGNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2.C10H10BrN3/c1-14-7-9(11(15)16)10(13-14)5-8-3-2-4-12-6-8;1-14-7-9(11)10(13-14)5-8-3-2-4-12-6-8/h2-4,6-7H,5H2,1H3,(H,15,16);2-4,6-7H,5H2,1H3.
What are the key properties of 3-[(4-bromo-1-methylpyrazol-3-yl)methyl]pyridine;1-methyl-3-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid?
3-[(4-bromo-1-methylpyrazol-3-yl)methyl]pyridine;1-methyl-3-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid has a molecular weight of 469.34 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1-methylpyrazol-3-yl)methyl]pyridine;1-methyl-3-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 159764124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).