2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

C31H32F2N4O2 — CID 156674399

IUPAC2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c([N+](=O)[O-])cc1F)CN(C(CC)c1ccccc1)CC2
InChIInChI=1S/C31H32F2N4O2/c1-4-20-13-10-14-21(5-2)30(20)36-31(23-17-26(33)29(37(38)39)18-25(23)32)24-19-35(16-15-27(24)34-36)28(6-3)22-11-8-7-9-12-22/h7-14,17-18,28H,4-6,15-16,19H2,1-3H3
InChIKeyPIYPUSALKYLRPL-UHFFFAOYSA-N
MW530.62 g/mol
LogP7.36
Rot. Bonds8

About 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 156674399) has the molecular formula C31H32F2N4O2 and a molecular weight of 530.62 g/mol. Its IUPAC name is 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID156674399
Molecular FormulaC31H32F2N4O2
Molecular Weight530.62 g/mol
Exact Mass530.25
IUPAC Name2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c([N+](=O)[O-])cc1F)CN(C(CC)c1ccccc1)CC2
InChIInChI=1S/C31H32F2N4O2/c1-4-20-13-10-14-21(5-2)30(20)36-31(23-17-26(33)29(37(38)39)18-25(23)32)24-19-35(16-15-27(24)34-36)28(6-3)22-11-8-7-9-12-22/h7-14,17-18,28H,4-6,15-16,19H2,1-3H3
InChIKeyPIYPUSALKYLRPL-UHFFFAOYSA-N
XLogP7.36
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-(4-Nitrophenyl)-1,3-diphenylpyrazole
CID 4350772
4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline
CID 138698525
[4-[2-(2,6-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
CID 139296254
[4-[2-(2,6-diethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296258
[4-[2-(2,6-dimethylphenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296260
[4-[2-(2,6-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-fluorophenyl]urea
CID 139296276
[4-[2-(2,6-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296279
[4-[2-(2,6-diethylphenyl)-5-[1-(2-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296296
[4-[2-(2,6-diethylphenyl)-5-[2-(4-fluorophenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296305
[4-[5-benzyl-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296311
[4-[2-(2,6-diethylphenyl)-5-[1-(4-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296382
[4-[2-(2,6-dimethylphenyl)-5-[(1R)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296401

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 156674399) is 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c([N+](=O)[O-])cc1F)CN(C(CC)c1ccccc1)CC2.
What is the InChIKey of 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is PIYPUSALKYLRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O2/c1-4-20-13-10-14-21(5-2)30(20)36-31(23-17-26(33)29(37(38)39)18-25(23)32)24-19-35(16-15-27(24)34-36)28(6-3)22-11-8-7-9-12-22/h7-14,17-18,28H,4-6,15-16,19H2,1-3H3.
What are the key properties of 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 530.62 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 156674399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).