2-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]pyridine

C26H26N4O — CID 45193674

IUPAC2-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]pyridine
SMILESCn1cc(CN2CCCC2c2ccccn2)c(-c2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C26H26N4O/c1-29-18-21(19-30-17-7-11-25(30)24-10-5-6-16-27-24)26(28-29)20-12-14-23(15-13-20)31-22-8-3-2-4-9-22/h2-6,8-10,12-16,18,25H,7,11,17,19H2,1H3
InChIKeyKTZPAYLQYSLLTI-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.61
Rot. Bonds6

About 2-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]pyridine

2-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]pyridine (PubChem CID 45193674) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name2-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]pyridine
PubChem CID45193674
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name2-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]pyridine
SMILESCn1cc(CN2CCCC2c2ccccn2)c(-c2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C26H26N4O/c1-29-18-21(19-30-17-7-11-25(30)24-10-5-6-16-27-24)26(28-29)20-12-14-23(15-13-20)31-22-8-3-2-4-9-22/h2-6,8-10,12-16,18,25H,7,11,17,19H2,1H3
InChIKeyKTZPAYLQYSLLTI-UHFFFAOYSA-N
XLogP5.61
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]pyridine?
The IUPAC name of 2-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]pyridine (CID 45193674) is 2-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]pyridine.
What is the SMILES notation for 2-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]pyridine?
The canonical SMILES for 2-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]pyridine is Cn1cc(CN2CCCC2c2ccccn2)c(-c2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 2-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]pyridine?
The InChIKey is KTZPAYLQYSLLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-29-18-21(19-30-17-7-11-25(30)24-10-5-6-16-27-24)26(28-29)20-12-14-23(15-13-20)31-22-8-3-2-4-9-22/h2-6,8-10,12-16,18,25H,7,11,17,19H2,1H3.
What are the key properties of 2-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]pyridine?
2-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]pyridine has a molecular weight of 410.52 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]pyridine is sourced from PubChem (CID 45193674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).