4-[2-(2,6-diethylphenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline

C31H34F2N4 — CID 156674398

IUPAC4-[2-(2,6-diethylphenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(N)cc1F)CN(C(CC)c1ccccc1)CC2
InChIInChI=1S/C31H34F2N4/c1-4-20-13-10-14-21(5-2)30(20)37-31(23-17-26(33)27(34)18-25(23)32)24-19-36(16-15-28(24)35-37)29(6-3)22-11-8-7-9-12-22/h7-14,17-18,29H,4-6,15-16,19,34H2,1-3H3
InChIKeyQGIRPYJCOWLXEN-UHFFFAOYSA-N
MW500.64 g/mol
LogP7.03
Rot. Bonds7

About 4-[2-(2,6-diethylphenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline

4-[2-(2,6-diethylphenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline (PubChem CID 156674398) has the molecular formula C31H34F2N4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 4-[2-(2,6-diethylphenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline.

Molecular Properties

Compound Name4-[2-(2,6-diethylphenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline
PubChem CID156674398
Molecular FormulaC31H34F2N4
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Name4-[2-(2,6-diethylphenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(N)cc1F)CN(C(CC)c1ccccc1)CC2
InChIInChI=1S/C31H34F2N4/c1-4-20-13-10-14-21(5-2)30(20)37-31(23-17-26(33)27(34)18-25(23)32)24-19-36(16-15-28(24)35-37)29(6-3)22-11-8-7-9-12-22/h7-14,17-18,29H,4-6,15-16,19,34H2,1-3H3
InChIKeyQGIRPYJCOWLXEN-UHFFFAOYSA-N
XLogP7.03
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(2,6-dimethylphenyl)-5-(3-oxo-1-phenylbutyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 159550286
[4-[5-tert-butyl-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296313
[4-[5-[(4-tert-butylphenyl)methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296505
[4-[5-[(2,4-dichlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296838
1-[3-(4-amino-2,5-difluorophenyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
CID 138692641
tert-butyl 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 138698551
2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
CID 138698526
[4-[2-(2,6-diethylphenyl)-5-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296240
tert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 137353300
[4-[2-(2,6-diethylphenyl)-5-(5-propan-2-ylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-1H-indol-7-yl]methanol
CID 150736580
2-(2,6-diethylphenyl)-3-(7-ethyl-6-fluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 163908452
tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methylperoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 169079687

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-diethylphenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline?
The IUPAC name of 4-[2-(2,6-diethylphenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline (CID 156674398) is 4-[2-(2,6-diethylphenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline.
What is the SMILES notation for 4-[2-(2,6-diethylphenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline?
The canonical SMILES for 4-[2-(2,6-diethylphenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(N)cc1F)CN(C(CC)c1ccccc1)CC2.
What is the InChIKey of 4-[2-(2,6-diethylphenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline?
The InChIKey is QGIRPYJCOWLXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4/c1-4-20-13-10-14-21(5-2)30(20)37-31(23-17-26(33)27(34)18-25(23)32)24-19-36(16-15-28(24)35-37)29(6-3)22-11-8-7-9-12-22/h7-14,17-18,29H,4-6,15-16,19,34H2,1-3H3.
What are the key properties of 4-[2-(2,6-diethylphenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline?
4-[2-(2,6-diethylphenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline has a molecular weight of 500.64 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-diethylphenyl)-5-(1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline is sourced from PubChem (CID 156674398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).