1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine

C73H129N17 — CID 157384851

IUPAC1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1cccnc1.Cc1ccn(C)n1.Cc1ccncc1.Cc1ccncn1.Cc1ccnn1C.Cc1cnccn1.Cc1cncnc1.Cc1cnn(C)c1.Cc1ncccn1
InChIInChI=1S/3C6H7N.C5H8N2.C5H6N2.2C5H8N2.3C5H6N2.10C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-6-7(2)4-5;1-5-2-6-4-7-3-5;1-5-3-4-7(2)6-5;1-5-3-4-6-7(5)2;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-5-6-3-2-4-7-5;10*1-2/h3*2-5H,1H3;3-4H,1-2H3;2-4H,1H3;2*3-4H,1-2H3;3*2-4H,1H3;10*1-2H3
InChIKeyBLHSJMNTXDREBK-UHFFFAOYSA-N
MW1244.95 g/mol
LogP19.76
Rot. Bonds

About 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine

1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine (PubChem CID 157384851) has the molecular formula C73H129N17 and a molecular weight of 1244.95 g/mol. Its IUPAC name is 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine.

Molecular Properties

Compound Name1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine
PubChem CID157384851
Molecular FormulaC73H129N17
Molecular Weight1244.95 g/mol
Exact Mass1244.06
IUPAC Name1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1cccnc1.Cc1ccn(C)n1.Cc1ccncc1.Cc1ccncn1.Cc1ccnn1C.Cc1cnccn1.Cc1cncnc1.Cc1cnn(C)c1.Cc1ncccn1
InChIInChI=1S/3C6H7N.C5H8N2.C5H6N2.2C5H8N2.3C5H6N2.10C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-6-7(2)4-5;1-5-2-6-4-7-3-5;1-5-3-4-7(2)6-5;1-5-3-4-6-7(5)2;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-5-6-3-2-4-7-5;10*1-2/h3*2-5H,1H3;3-4H,1-2H3;2-4H,1H3;2*3-4H,1-2H3;3*2-4H,1H3;10*1-2H3
InChIKeyBLHSJMNTXDREBK-UHFFFAOYSA-N
XLogP19.76
TPSA195.25 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001244.95
LogP ≤ 519.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine with MolForge

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Related Compounds

Savolitinib
CID 68289010
Adipiplon
CID 11198924
6-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-piperidin-4-ylpyridin-2-amine
CID 44448973
3-(Imidazo[1,2-a]pyridin-6-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine
CID 53261691
5-(1-Methylpyrazol-4-yl)-3-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethyl)triazolo[4,5-b]pyrazine
CID 53261806
3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1-methylpyrazol-3-yl)-6-pyrimidin-5-ylimidazo[1,2-a]pyridin-2-amine
CID 62706471
5-(1-Methylpyrazol-4-yl)-3-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)triazolo[4,5-b]pyrazine
CID 68287716
3-(Imidazo[1,2-b]pyridazin-6-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine
CID 68289353
3-(Pyrazolo[1,5-a]pyridin-5-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine
CID 68353946
5-(1-Methylpyrazol-4-yl)-3-(pyrazolo[1,5-a]pyridin-5-ylmethyl)triazolo[4,5-b]pyrazine
CID 68353953
1-[(1R)-1-Imidazo[1,2-a]pyridin-6-ylethyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazolo[4,5-b]pyrazine
CID 68353989
US10138245, Example 56
CID 118525753

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine?
The IUPAC name of 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine (CID 157384851) is 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine.
What is the SMILES notation for 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine?
The canonical SMILES for 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1cccnc1.Cc1ccn(C)n1.Cc1ccncc1.Cc1ccncn1.Cc1ccnn1C.Cc1cnccn1.Cc1cncnc1.Cc1cnn(C)c1.Cc1ncccn1.
What is the InChIKey of 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine?
The InChIKey is BLHSJMNTXDREBK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H7N.C5H8N2.C5H6N2.2C5H8N2.3C5H6N2.10C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-6-7(2)4-5;1-5-2-6-4-7-3-5;1-5-3-4-7(2)6-5;1-5-3-4-6-7(5)2;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-5-6-3-2-4-7-5;10*1-2/h3*2-5H,1H3;3-4H,1-2H3;2-4H,1H3;2*3-4H,1-2H3;3*2-4H,1H3;10*1-2H3.
What are the key properties of 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine?
1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine has a molecular weight of 1244.95 g/mol, XLogP of 19.76, 0 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine is sourced from PubChem (CID 157384851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).