1-(4-nitrophenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

C16H14N4O2S — CID 4275186

IUPAC1-(4-nitrophenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(Cc3cccs3)c3c2NCC3)cc1
InChIInChI=1S/C16H14N4O2S/c21-20(22)12-5-3-11(4-6-12)19-16-14(7-8-17-16)15(18-19)10-13-2-1-9-23-13/h1-6,9,17H,7-8,10H2
InChIKeyNAAXMTLMTJRUPY-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.40
Rot. Bonds4

About 1-(4-nitrophenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

1-(4-nitrophenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (PubChem CID 4275186) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
PubChem CID4275186
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name1-(4-nitrophenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(Cc3cccs3)c3c2NCC3)cc1
InChIInChI=1S/C16H14N4O2S/c21-20(22)12-5-3-11(4-6-12)19-16-14(7-8-17-16)15(18-19)10-13-2-1-9-23-13/h1-6,9,17H,7-8,10H2
InChIKeyNAAXMTLMTJRUPY-UHFFFAOYSA-N
XLogP3.40
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3998060
1-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3531028
3-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5127285
3-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4597685
1-(4-nitrophenyl)-3-pentan-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4618149
3-(2,2-diphenylethyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5205012
1-(2-ethoxyphenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4039890
3-(3-chlorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4019238
3-(2-chloro-4-fluorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3933270
3-benzyl-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3539356
3-(2,6-dichlorophenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3932707
3-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4545150

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The IUPAC name of 1-(4-nitrophenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (CID 4275186) is 1-(4-nitrophenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The canonical SMILES for 1-(4-nitrophenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is O=[N+]([O-])c1ccc(-n2nc(Cc3cccs3)c3c2NCC3)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The InChIKey is NAAXMTLMTJRUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c21-20(22)12-5-3-11(4-6-12)19-16-14(7-8-17-16)15(18-19)10-13-2-1-9-23-13/h1-6,9,17H,7-8,10H2.
What are the key properties of 1-(4-nitrophenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
1-(4-nitrophenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole has a molecular weight of 326.38 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is sourced from PubChem (CID 4275186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).