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

C18H19N3OS — CID 4223361

IUPAC1-(2-ethoxyphenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCCOc1ccccc1-n1nc(-c2cc(C)cs2)c2c1NCC2
InChIInChI=1S/C18H19N3OS/c1-3-22-15-7-5-4-6-14(15)21-18-13(8-9-19-18)17(20-21)16-10-12(2)11-23-16/h4-7,10-11,19H,3,8-9H2,1-2H3
InChIKeyKTOXZWHTSSSBIS-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.28
Rot. Bonds4

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

1-(2-ethoxyphenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 4223361) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID4223361
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name1-(2-ethoxyphenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCCOc1ccccc1-n1nc(-c2cc(C)cs2)c2c1NCC2
InChIInChI=1S/C18H19N3OS/c1-3-22-15-7-5-4-6-14(15)21-18-13(8-9-19-18)17(20-21)16-10-12(2)11-23-16/h4-7,10-11,19H,3,8-9H2,1-2H3
InChIKeyKTOXZWHTSSSBIS-UHFFFAOYSA-N
XLogP4.28
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,6-dichlorophenyl)-1-(2-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4269237
1-(2-ethoxyphenyl)-3-(4-phenylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3488502
3-(3,5-dimethylphenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3336255
1-(2-ethoxyphenyl)-3-(2-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3586899
3-(2-chloro-4-fluorophenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4573265
3-butyl-1-(2-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3663559
1-(2-ethoxyphenyl)-3-(methoxymethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3945646
3-cyclohexyl-1-(2-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4017946
1-(2-ethoxyphenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4039890
1-(2-ethoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5146025
3-(4-methylthiophen-2-yl)-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3284362
3-(5-bromothiophen-2-yl)-1-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3694070

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(2-ethoxyphenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 4223361) is 1-(2-ethoxyphenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is CCOc1ccccc1-n1nc(-c2cc(C)cs2)c2c1NCC2.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is KTOXZWHTSSSBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-3-22-15-7-5-4-6-14(15)21-18-13(8-9-19-18)17(20-21)16-10-12(2)11-23-16/h4-7,10-11,19H,3,8-9H2,1-2H3.
What are the key properties of 1-(2-ethoxyphenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(2-ethoxyphenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 325.44 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 4223361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).