2-[bis(3-tert-butylpyrazol-1-yl)methyl]pyridine

C20H27N5 — CID 46918448

IUPAC2-[bis(3-tert-butylpyrazol-1-yl)methyl]pyridine
SMILESCC(C)(C)c1ccn(C(c2ccccn2)n2ccc(C(C)(C)C)n2)n1
InChIInChI=1S/C20H27N5/c1-19(2,3)16-10-13-24(22-16)18(15-9-7-8-12-21-15)25-14-11-17(23-25)20(4,5)6/h7-14,18H,1-6H3
InChIKeyPCACBGUSUCPDPR-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.16
Rot. Bonds3

About 2-[bis(3-tert-butylpyrazol-1-yl)methyl]pyridine

2-[bis(3-tert-butylpyrazol-1-yl)methyl]pyridine (PubChem CID 46918448) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[bis(3-tert-butylpyrazol-1-yl)methyl]pyridine.

Molecular Properties

Compound Name2-[bis(3-tert-butylpyrazol-1-yl)methyl]pyridine
PubChem CID46918448
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC Name2-[bis(3-tert-butylpyrazol-1-yl)methyl]pyridine
SMILESCC(C)(C)c1ccn(C(c2ccccn2)n2ccc(C(C)(C)C)n2)n1
InChIInChI=1S/C20H27N5/c1-19(2,3)16-10-13-24(22-16)18(15-9-7-8-12-21-15)25-14-11-17(23-25)20(4,5)6/h7-14,18H,1-6H3
InChIKeyPCACBGUSUCPDPR-UHFFFAOYSA-N
XLogP4.16
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-bis(3-methyl-1H-pyrazol-1-yl)pyridine
CID 850137
2-{2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]ethyl}pyridine
CID 50978449
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
2-(6-Ethyl-2-pyridinyl)-4,5,5-trimethyl-3-pyridin-4-yl-4,6-dihydropyrrolo[1,2-b]pyrazole
CID 145979031
4,5,5-Trimethyl-2-(6-methyl-2-pyridinyl)-3-pyridin-4-yl-4,6-dihydropyrrolo[1,2-b]pyrazole
CID 145979203
5,5-Dimethyl-2-(6-methyl-2-pyridinyl)-3-pyridin-4-yl-4,6-dihydropyrrolo[1,2-b]pyrazole
CID 145985863
4,5,5-Trimethyl-3-(2-methyl-4-pyridinyl)-2-(6-methyl-2-pyridinyl)-4,6-dihydropyrrolo[1,2-b]pyrazole
CID 145990712
N-methyl-N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]methanamine
CID 6899954
N-propyl-N-[(6-pyrazol-1-yl-2-pyridinyl)methyl]propan-1-amine
CID 10753707
5,5-Dimethyl-2-pyridin-2-yl-3-pyridin-4-yl-4,6-dihydropyrrolo[1,2-b]pyrazole
CID 145990401
1-[(1-Methyl-3-propan-2-ylpyrazol-5-yl)methyl]-4-pyridin-3-ylpiperazine
CID 29257990

Frequently Asked Questions

What is the IUPAC name of 2-[bis(3-tert-butylpyrazol-1-yl)methyl]pyridine?
The IUPAC name of 2-[bis(3-tert-butylpyrazol-1-yl)methyl]pyridine (CID 46918448) is 2-[bis(3-tert-butylpyrazol-1-yl)methyl]pyridine.
What is the SMILES notation for 2-[bis(3-tert-butylpyrazol-1-yl)methyl]pyridine?
The canonical SMILES for 2-[bis(3-tert-butylpyrazol-1-yl)methyl]pyridine is CC(C)(C)c1ccn(C(c2ccccn2)n2ccc(C(C)(C)C)n2)n1.
What is the InChIKey of 2-[bis(3-tert-butylpyrazol-1-yl)methyl]pyridine?
The InChIKey is PCACBGUSUCPDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5/c1-19(2,3)16-10-13-24(22-16)18(15-9-7-8-12-21-15)25-14-11-17(23-25)20(4,5)6/h7-14,18H,1-6H3.
What are the key properties of 2-[bis(3-tert-butylpyrazol-1-yl)methyl]pyridine?
2-[bis(3-tert-butylpyrazol-1-yl)methyl]pyridine has a molecular weight of 337.47 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3-tert-butylpyrazol-1-yl)methyl]pyridine is sourced from PubChem (CID 46918448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).