4-(5-bromo-1-methyl-3-phenylpyrazol-4-yl)pyridine;ethane;4-(1-methyl-3-phenylpyrazol-4-yl)pyridine

C38H49BrN6 — CID 159348476

IUPAC4-(5-bromo-1-methyl-3-phenylpyrazol-4-yl)pyridine;ethane;4-(1-methyl-3-phenylpyrazol-4-yl)pyridine
SMILESCC.CC.CC.CC.Cn1cc(-c2ccncc2)c(-c2ccccc2)n1.Cn1nc(-c2ccccc2)c(-c2ccncc2)c1Br
InChIInChI=1S/C15H12BrN3.C15H13N3.4C2H6/c1-19-15(16)13(11-7-9-17-10-8-11)14(18-19)12-5-3-2-4-6-12;1-18-11-14(12-7-9-16-10-8-12)15(17-18)13-5-3-2-4-6-13;4*1-2/h2-10H,1H3;2-11H,1H3;4*1-2H3
InChIKeyLHAIXUOZEVRRLV-UHFFFAOYSA-N
MW669.76 g/mol
LogP11.17
Rot. Bonds4

About 4-(5-bromo-1-methyl-3-phenylpyrazol-4-yl)pyridine;ethane;4-(1-methyl-3-phenylpyrazol-4-yl)pyridine

4-(5-bromo-1-methyl-3-phenylpyrazol-4-yl)pyridine;ethane;4-(1-methyl-3-phenylpyrazol-4-yl)pyridine (PubChem CID 159348476) has the molecular formula C38H49BrN6 and a molecular weight of 669.76 g/mol. Its IUPAC name is 4-(5-bromo-1-methyl-3-phenylpyrazol-4-yl)pyridine;ethane;4-(1-methyl-3-phenylpyrazol-4-yl)pyridine.

Molecular Properties

Compound Name4-(5-bromo-1-methyl-3-phenylpyrazol-4-yl)pyridine;ethane;4-(1-methyl-3-phenylpyrazol-4-yl)pyridine
PubChem CID159348476
Molecular FormulaC38H49BrN6
Molecular Weight669.76 g/mol
Exact Mass668.32
IUPAC Name4-(5-bromo-1-methyl-3-phenylpyrazol-4-yl)pyridine;ethane;4-(1-methyl-3-phenylpyrazol-4-yl)pyridine
SMILESCC.CC.CC.CC.Cn1cc(-c2ccncc2)c(-c2ccccc2)n1.Cn1nc(-c2ccccc2)c(-c2ccncc2)c1Br
InChIInChI=1S/C15H12BrN3.C15H13N3.4C2H6/c1-19-15(16)13(11-7-9-17-10-8-11)14(18-19)12-5-3-2-4-6-12;1-18-11-14(12-7-9-16-10-8-12)15(17-18)13-5-3-2-4-6-13;4*1-2/h2-10H,1H3;2-11H,1H3;4*1-2H3
InChIKeyLHAIXUOZEVRRLV-UHFFFAOYSA-N
XLogP11.17
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.76
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-bromo-4-(2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
CID 21992708
4-[3-(6-Bromo-pyridin-2-yl)-1H-pyrazol-4-yl]-quinoline
CID 10150095
4-(1-Benzyl-3-pyridin-2-yl-1H-pyrazol-4-yl)-quinoline
CID 10361281
US9790203, Example 2
CID 74538674
8-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)-2-(1-methyl-1H-pyrazol-5-yl)-1,6-naphthyridine
CID 118660621
2-(2-Methylpyrazol-3-yl)-5-[(5-methyl-3-pyridinyl)methyl]pyridine
CID 137644314
2-(1-Methylpyrazol-4-yl)-5-[(5-methyl-3-pyridinyl)methyl]pyridine
CID 137658011
5,5-Dimethyl-2-(6-methyl-2-pyridinyl)-3-pyridin-4-yl-4,6-dihydropyrrolo[1,2-b]pyrazole
CID 145985863
1-[(3-Bromo-2-pyridinyl)methyl]-3-phenylindazole
CID 73504781
3,6-bis[(E)-2-(1-methylpyrrol-2-yl)ethenyl]-4-phenylpyridazine
CID 71455665
2-(1-Methylpyrazol-3-yl)-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridine
CID 127044488
5,5-Dimethyl-2-pyridin-2-yl-3-pyridin-4-yl-4,6-dihydropyrrolo[1,2-b]pyrazole
CID 145990401

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1-methyl-3-phenylpyrazol-4-yl)pyridine;ethane;4-(1-methyl-3-phenylpyrazol-4-yl)pyridine?
The IUPAC name of 4-(5-bromo-1-methyl-3-phenylpyrazol-4-yl)pyridine;ethane;4-(1-methyl-3-phenylpyrazol-4-yl)pyridine (CID 159348476) is 4-(5-bromo-1-methyl-3-phenylpyrazol-4-yl)pyridine;ethane;4-(1-methyl-3-phenylpyrazol-4-yl)pyridine.
What is the SMILES notation for 4-(5-bromo-1-methyl-3-phenylpyrazol-4-yl)pyridine;ethane;4-(1-methyl-3-phenylpyrazol-4-yl)pyridine?
The canonical SMILES for 4-(5-bromo-1-methyl-3-phenylpyrazol-4-yl)pyridine;ethane;4-(1-methyl-3-phenylpyrazol-4-yl)pyridine is CC.CC.CC.CC.Cn1cc(-c2ccncc2)c(-c2ccccc2)n1.Cn1nc(-c2ccccc2)c(-c2ccncc2)c1Br.
What is the InChIKey of 4-(5-bromo-1-methyl-3-phenylpyrazol-4-yl)pyridine;ethane;4-(1-methyl-3-phenylpyrazol-4-yl)pyridine?
The InChIKey is LHAIXUOZEVRRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3.C15H13N3.4C2H6/c1-19-15(16)13(11-7-9-17-10-8-11)14(18-19)12-5-3-2-4-6-12;1-18-11-14(12-7-9-16-10-8-12)15(17-18)13-5-3-2-4-6-13;4*1-2/h2-10H,1H3;2-11H,1H3;4*1-2H3.
What are the key properties of 4-(5-bromo-1-methyl-3-phenylpyrazol-4-yl)pyridine;ethane;4-(1-methyl-3-phenylpyrazol-4-yl)pyridine?
4-(5-bromo-1-methyl-3-phenylpyrazol-4-yl)pyridine;ethane;4-(1-methyl-3-phenylpyrazol-4-yl)pyridine has a molecular weight of 669.76 g/mol, XLogP of 11.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1-methyl-3-phenylpyrazol-4-yl)pyridine;ethane;4-(1-methyl-3-phenylpyrazol-4-yl)pyridine is sourced from PubChem (CID 159348476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).