3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carboximidamide

C11H13N5S — CID 5032847

IUPAC3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carboximidamide
SMILES[H]/N=C(\N)n1nc(-c2cc(C)cs2)c2c1NCC2
InChIInChI=1S/C11H13N5S/c1-6-4-8(17-5-6)9-7-2-3-14-10(7)16(15-9)11(12)13/h4-5,14H,2-3H2,1H3,(H3,12,13)
InChIKeyTWYIFJWXZKCMIN-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.63
Rot. Bonds1

About 3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carboximidamide

3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carboximidamide (PubChem CID 5032847) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is 3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carboximidamide.

Molecular Properties

Compound Name3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carboximidamide
PubChem CID5032847
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carboximidamide
SMILES[H]/N=C(\N)n1nc(-c2cc(C)cs2)c2c1NCC2
InChIInChI=1S/C11H13N5S/c1-6-4-8(17-5-6)9-7-2-3-14-10(7)16(15-9)11(12)13/h4-5,14H,2-3H2,1H3,(H3,12,13)
InChIKeyTWYIFJWXZKCMIN-UHFFFAOYSA-N
XLogP1.63
TPSA79.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carboximidamide?
The IUPAC name of 3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carboximidamide (CID 5032847) is 3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carboximidamide.
What is the SMILES notation for 3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carboximidamide?
The canonical SMILES for 3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carboximidamide is [H]/N=C(\N)n1nc(-c2cc(C)cs2)c2c1NCC2.
What is the InChIKey of 3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carboximidamide?
The InChIKey is TWYIFJWXZKCMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c1-6-4-8(17-5-6)9-7-2-3-14-10(7)16(15-9)11(12)13/h4-5,14H,2-3H2,1H3,(H3,12,13).
What are the key properties of 3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carboximidamide?
3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carboximidamide has a molecular weight of 247.33 g/mol, XLogP of 1.63, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carboximidamide is sourced from PubChem (CID 5032847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).