1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C16H14ClN3S — CID 3563796

IUPAC1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1ccc(-n2nc(-c3cccs3)c3c2NCC3)cc1Cl
InChIInChI=1S/C16H14ClN3S/c1-10-4-5-11(9-13(10)17)20-16-12(6-7-18-16)15(19-20)14-3-2-8-21-14/h2-5,8-9,18H,6-7H2,1H3
InChIKeyLLMYZIYRTXZWGQ-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.53
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3563796) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3563796
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1ccc(-n2nc(-c3cccs3)c3c2NCC3)cc1Cl
InChIInChI=1S/C16H14ClN3S/c1-10-4-5-11(9-13(10)17)20-16-12(6-7-18-16)15(19-20)14-3-2-8-21-14/h2-5,8-9,18H,6-7H2,1H3
InChIKeyLLMYZIYRTXZWGQ-UHFFFAOYSA-N
XLogP4.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3563796) is 1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Cc1ccc(-n2nc(-c3cccs3)c3c2NCC3)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is LLMYZIYRTXZWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c1-10-4-5-11(9-13(10)17)20-16-12(6-7-18-16)15(19-20)14-3-2-8-21-14/h2-5,8-9,18H,6-7H2,1H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 315.83 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3563796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).