6-benzyl-2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4H-pyrrolo[2,3-d][1,3]thiazole

C21H17N5S — CID 67249130

IUPAC6-benzyl-2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4H-pyrrolo[2,3-d][1,3]thiazole
SMILESCn1cc(-c2cncc(-c3nc4[nH]cc(Cc5ccccc5)c4s3)c2)cn1
InChIInChI=1S/C21H17N5S/c1-26-13-18(12-24-26)15-8-17(10-22-9-15)21-25-20-19(27-21)16(11-23-20)7-14-5-3-2-4-6-14/h2-6,8-13,23H,7H2,1H3
InChIKeyIHPPBFLZLOEGPK-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.68
Rot. Bonds4

About 6-benzyl-2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4H-pyrrolo[2,3-d][1,3]thiazole

6-benzyl-2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4H-pyrrolo[2,3-d][1,3]thiazole (PubChem CID 67249130) has the molecular formula C21H17N5S and a molecular weight of 371.47 g/mol. Its IUPAC name is 6-benzyl-2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4H-pyrrolo[2,3-d][1,3]thiazole.

Molecular Properties

Compound Name6-benzyl-2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4H-pyrrolo[2,3-d][1,3]thiazole
PubChem CID67249130
Molecular FormulaC21H17N5S
Molecular Weight371.47 g/mol
Exact Mass371.12
IUPAC Name6-benzyl-2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4H-pyrrolo[2,3-d][1,3]thiazole
SMILESCn1cc(-c2cncc(-c3nc4[nH]cc(Cc5ccccc5)c4s3)c2)cn1
InChIInChI=1S/C21H17N5S/c1-26-13-18(12-24-26)15-8-17(10-22-9-15)21-25-20-19(27-21)16(11-23-20)7-14-5-3-2-4-6-14/h2-6,8-13,23H,7H2,1H3
InChIKeyIHPPBFLZLOEGPK-UHFFFAOYSA-N
XLogP4.68
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4H-pyrrolo[2,3-d][1,3]thiazole?
The IUPAC name of 6-benzyl-2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4H-pyrrolo[2,3-d][1,3]thiazole (CID 67249130) is 6-benzyl-2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4H-pyrrolo[2,3-d][1,3]thiazole.
What is the SMILES notation for 6-benzyl-2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4H-pyrrolo[2,3-d][1,3]thiazole?
The canonical SMILES for 6-benzyl-2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4H-pyrrolo[2,3-d][1,3]thiazole is Cn1cc(-c2cncc(-c3nc4[nH]cc(Cc5ccccc5)c4s3)c2)cn1.
What is the InChIKey of 6-benzyl-2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4H-pyrrolo[2,3-d][1,3]thiazole?
The InChIKey is IHPPBFLZLOEGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5S/c1-26-13-18(12-24-26)15-8-17(10-22-9-15)21-25-20-19(27-21)16(11-23-20)7-14-5-3-2-4-6-14/h2-6,8-13,23H,7H2,1H3.
What are the key properties of 6-benzyl-2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4H-pyrrolo[2,3-d][1,3]thiazole?
6-benzyl-2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4H-pyrrolo[2,3-d][1,3]thiazole has a molecular weight of 371.47 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4H-pyrrolo[2,3-d][1,3]thiazole is sourced from PubChem (CID 67249130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).