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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Related Compounds

(3-methyl-2-thienyl){1-[4-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}methanone
CID 16189866
1-[(5-acetyl-3-thienyl)methyl]-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-piperidinecarboxamide
CID 24791211
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-thiophen-3-ylprop-2-en-1-one
CID 137636080
3-[(1,3-Diphenylpyrazol-5-yl)amino]-1-thiophen-2-ylprop-2-en-1-one
CID 164617385
[4-(1,3-Diphenylpyrazole-4-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 16301500
{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}(3-methyl-2-thienyl)methanone
CID 16192233
5,6-Dihydrobenzo[b][1]benzazepin-11-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
CID 2308244
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 6286694
{1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone
CID 16187380
{1-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]piperidin-3-yl}(3-methyl-2-thienyl)methanone
CID 16188632
(3-methyl-2-thienyl){1-[3-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}methanone
CID 16190405
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 25163332

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).