1-benzyl-3-methyl-5-thiophen-3-yl-4H-imidazo[4,5-d]pyrazole

C16H14N4S — CID 135888568

IUPAC1-benzyl-3-methyl-5-thiophen-3-yl-4H-imidazo[4,5-d]pyrazole
SMILESCc1nn(Cc2ccccc2)c2nc(-c3ccsc3)[nH]c12
InChIInChI=1S/C16H14N4S/c1-11-14-16(18-15(17-14)13-7-8-21-10-13)20(19-11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,17,18)
InChIKeyVPPBVJYAEJCLDT-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.84
Rot. Bonds3

About 1-benzyl-3-methyl-5-thiophen-3-yl-4H-imidazo[4,5-d]pyrazole

1-benzyl-3-methyl-5-thiophen-3-yl-4H-imidazo[4,5-d]pyrazole (PubChem CID 135888568) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-benzyl-3-methyl-5-thiophen-3-yl-4H-imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name1-benzyl-3-methyl-5-thiophen-3-yl-4H-imidazo[4,5-d]pyrazole
PubChem CID135888568
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name1-benzyl-3-methyl-5-thiophen-3-yl-4H-imidazo[4,5-d]pyrazole
SMILESCc1nn(Cc2ccccc2)c2nc(-c3ccsc3)[nH]c12
InChIInChI=1S/C16H14N4S/c1-11-14-16(18-15(17-14)13-7-8-21-10-13)20(19-11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,17,18)
InChIKeyVPPBVJYAEJCLDT-UHFFFAOYSA-N
XLogP3.84
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-5-thiophen-3-yl-4H-imidazo[4,5-d]pyrazole?
The IUPAC name of 1-benzyl-3-methyl-5-thiophen-3-yl-4H-imidazo[4,5-d]pyrazole (CID 135888568) is 1-benzyl-3-methyl-5-thiophen-3-yl-4H-imidazo[4,5-d]pyrazole.
What is the SMILES notation for 1-benzyl-3-methyl-5-thiophen-3-yl-4H-imidazo[4,5-d]pyrazole?
The canonical SMILES for 1-benzyl-3-methyl-5-thiophen-3-yl-4H-imidazo[4,5-d]pyrazole is Cc1nn(Cc2ccccc2)c2nc(-c3ccsc3)[nH]c12.
What is the InChIKey of 1-benzyl-3-methyl-5-thiophen-3-yl-4H-imidazo[4,5-d]pyrazole?
The InChIKey is VPPBVJYAEJCLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S/c1-11-14-16(18-15(17-14)13-7-8-21-10-13)20(19-11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,17,18).
What are the key properties of 1-benzyl-3-methyl-5-thiophen-3-yl-4H-imidazo[4,5-d]pyrazole?
1-benzyl-3-methyl-5-thiophen-3-yl-4H-imidazo[4,5-d]pyrazole has a molecular weight of 294.38 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-5-thiophen-3-yl-4H-imidazo[4,5-d]pyrazole is sourced from PubChem (CID 135888568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).