3-(1-benzylpiperidin-3-yl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

C24H27N5O2 — CID 3574771

IUPAC3-(1-benzylpiperidin-3-yl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCc1ccc([N+](=O)[O-])cc1-n1nc(C2CCCN(Cc3ccccc3)C2)c2c1NCC2
InChIInChI=1S/C24H27N5O2/c1-17-9-10-20(29(30)31)14-22(17)28-24-21(11-12-25-24)23(26-28)19-8-5-13-27(16-19)15-18-6-3-2-4-7-18/h2-4,6-7,9-10,14,19,25H,5,8,11-13,15-16H2,1H3
InChIKeyMQYGZJJXALCKDQ-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.44
Rot. Bonds5

About 3-(1-benzylpiperidin-3-yl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

3-(1-benzylpiperidin-3-yl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (PubChem CID 3574771) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-3-yl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.

Molecular Properties

Compound Name3-(1-benzylpiperidin-3-yl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
PubChem CID3574771
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name3-(1-benzylpiperidin-3-yl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCc1ccc([N+](=O)[O-])cc1-n1nc(C2CCCN(Cc3ccccc3)C2)c2c1NCC2
InChIInChI=1S/C24H27N5O2/c1-17-9-10-20(29(30)31)14-22(17)28-24-21(11-12-25-24)23(26-28)19-8-5-13-27(16-19)15-18-6-3-2-4-7-18/h2-4,6-7,9-10,14,19,25H,5,8,11-13,15-16H2,1H3
InChIKeyMQYGZJJXALCKDQ-UHFFFAOYSA-N
XLogP4.44
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.44
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 3-(1-benzylpiperidin-3-yl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The IUPAC name of 3-(1-benzylpiperidin-3-yl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (CID 3574771) is 3-(1-benzylpiperidin-3-yl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.
What is the SMILES notation for 3-(1-benzylpiperidin-3-yl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The canonical SMILES for 3-(1-benzylpiperidin-3-yl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is Cc1ccc([N+](=O)[O-])cc1-n1nc(C2CCCN(Cc3ccccc3)C2)c2c1NCC2.
What is the InChIKey of 3-(1-benzylpiperidin-3-yl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The InChIKey is MQYGZJJXALCKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-17-9-10-20(29(30)31)14-22(17)28-24-21(11-12-25-24)23(26-28)19-8-5-13-27(16-19)15-18-6-3-2-4-7-18/h2-4,6-7,9-10,14,19,25H,5,8,11-13,15-16H2,1H3.
What are the key properties of 3-(1-benzylpiperidin-3-yl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
3-(1-benzylpiperidin-3-yl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole has a molecular weight of 417.51 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-3-yl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is sourced from PubChem (CID 3574771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).