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

C18H23N5O2 — CID 3450756

IUPAC1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESO=[N+]([O-])c1ccccc1-n1nc(CCN2CCCCC2)c2c1NCC2
InChIInChI=1S/C18H23N5O2/c24-23(25)17-7-3-2-6-16(17)22-18-14(8-10-19-18)15(20-22)9-13-21-11-4-1-5-12-21/h2-3,6-7,19H,1,4-5,8-13H2
InChIKeyREVGMHCSIBGJNI-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.78
Rot. Bonds5

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

1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (PubChem CID 3450756) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.

Molecular Properties

Compound Name1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
PubChem CID3450756
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESO=[N+]([O-])c1ccccc1-n1nc(CCN2CCCCC2)c2c1NCC2
InChIInChI=1S/C18H23N5O2/c24-23(25)17-7-3-2-6-16(17)22-18-14(8-10-19-18)15(20-22)9-13-21-11-4-1-5-12-21/h2-3,6-7,19H,1,4-5,8-13H2
InChIKeyREVGMHCSIBGJNI-UHFFFAOYSA-N
XLogP2.78
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The IUPAC name of 1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (CID 3450756) is 1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.
What is the SMILES notation for 1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The canonical SMILES for 1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is O=[N+]([O-])c1ccccc1-n1nc(CCN2CCCCC2)c2c1NCC2.
What is the InChIKey of 1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The InChIKey is REVGMHCSIBGJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c24-23(25)17-7-3-2-6-16(17)22-18-14(8-10-19-18)15(20-22)9-13-21-11-4-1-5-12-21/h2-3,6-7,19H,1,4-5,8-13H2.
What are the key properties of 1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole has a molecular weight of 341.42 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is sourced from PubChem (CID 3450756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).