2-[3-(5-benzyl-1-phenylpyrazol-3-yl)-4H-pyridin-1-yl]-1-thiophen-2-ylethanone

C27H23N3OS — CID 66644181

IUPAC2-[3-(5-benzyl-1-phenylpyrazol-3-yl)-4H-pyridin-1-yl]-1-thiophen-2-ylethanone
SMILESO=C(CN1C=CCC(c2cc(Cc3ccccc3)n(-c3ccccc3)n2)=C1)c1cccs1
InChIInChI=1S/C27H23N3OS/c31-26(27-14-8-16-32-27)20-29-15-7-11-22(19-29)25-18-24(17-21-9-3-1-4-10-21)30(28-25)23-12-5-2-6-13-23/h1-10,12-16,18-19H,11,17,20H2
InChIKeyKYUQKUYJOHHASQ-UHFFFAOYSA-N
MW437.57 g/mol
LogP5.97
Rot. Bonds7

About 2-[3-(5-benzyl-1-phenylpyrazol-3-yl)-4H-pyridin-1-yl]-1-thiophen-2-ylethanone

2-[3-(5-benzyl-1-phenylpyrazol-3-yl)-4H-pyridin-1-yl]-1-thiophen-2-ylethanone (PubChem CID 66644181) has the molecular formula C27H23N3OS and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[3-(5-benzyl-1-phenylpyrazol-3-yl)-4H-pyridin-1-yl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[3-(5-benzyl-1-phenylpyrazol-3-yl)-4H-pyridin-1-yl]-1-thiophen-2-ylethanone
PubChem CID66644181
Molecular FormulaC27H23N3OS
Molecular Weight437.57 g/mol
Exact Mass437.16
IUPAC Name2-[3-(5-benzyl-1-phenylpyrazol-3-yl)-4H-pyridin-1-yl]-1-thiophen-2-ylethanone
SMILESO=C(CN1C=CCC(c2cc(Cc3ccccc3)n(-c3ccccc3)n2)=C1)c1cccs1
InChIInChI=1S/C27H23N3OS/c31-26(27-14-8-16-32-27)20-29-15-7-11-22(19-29)25-18-24(17-21-9-3-1-4-10-21)30(28-25)23-12-5-2-6-13-23/h1-10,12-16,18-19H,11,17,20H2
InChIKeyKYUQKUYJOHHASQ-UHFFFAOYSA-N
XLogP5.97
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-benzyl-1-phenylpyrazol-3-yl)-4H-pyridin-1-yl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[3-(5-benzyl-1-phenylpyrazol-3-yl)-4H-pyridin-1-yl]-1-thiophen-2-ylethanone (CID 66644181) is 2-[3-(5-benzyl-1-phenylpyrazol-3-yl)-4H-pyridin-1-yl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[3-(5-benzyl-1-phenylpyrazol-3-yl)-4H-pyridin-1-yl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[3-(5-benzyl-1-phenylpyrazol-3-yl)-4H-pyridin-1-yl]-1-thiophen-2-ylethanone is O=C(CN1C=CCC(c2cc(Cc3ccccc3)n(-c3ccccc3)n2)=C1)c1cccs1.
What is the InChIKey of 2-[3-(5-benzyl-1-phenylpyrazol-3-yl)-4H-pyridin-1-yl]-1-thiophen-2-ylethanone?
The InChIKey is KYUQKUYJOHHASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3OS/c31-26(27-14-8-16-32-27)20-29-15-7-11-22(19-29)25-18-24(17-21-9-3-1-4-10-21)30(28-25)23-12-5-2-6-13-23/h1-10,12-16,18-19H,11,17,20H2.
What are the key properties of 2-[3-(5-benzyl-1-phenylpyrazol-3-yl)-4H-pyridin-1-yl]-1-thiophen-2-ylethanone?
2-[3-(5-benzyl-1-phenylpyrazol-3-yl)-4H-pyridin-1-yl]-1-thiophen-2-ylethanone has a molecular weight of 437.57 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-benzyl-1-phenylpyrazol-3-yl)-4H-pyridin-1-yl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 66644181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).