2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride

C22H23ClF2N4O2 — CID 138698526

IUPAC2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c([N+](=O)[O-])cc1F)CNCC2.Cl
InChIInChI=1S/C22H22F2N4O2.ClH/c1-3-13-6-5-7-14(4-2)21(13)27-22(16-12-25-9-8-19(16)26-27)15-10-18(24)20(28(29)30)11-17(15)23;/h5-7,10-11,25H,3-4,8-9,12H2,1-2H3;1H
InChIKeyWVEAABZSDSOXTH-UHFFFAOYSA-N
MW448.90 g/mol
LogP4.92
Rot. Bonds5

About 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride

2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride (PubChem CID 138698526) has the molecular formula C22H23ClF2N4O2 and a molecular weight of 448.90 g/mol. Its IUPAC name is 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride.

Molecular Properties

Compound Name2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
PubChem CID138698526
Molecular FormulaC22H23ClF2N4O2
Molecular Weight448.90 g/mol
Exact Mass448.15
IUPAC Name2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c([N+](=O)[O-])cc1F)CNCC2.Cl
InChIInChI=1S/C22H22F2N4O2.ClH/c1-3-13-6-5-7-14(4-2)21(13)27-22(16-12-25-9-8-19(16)26-27)15-10-18(24)20(28(29)30)11-17(15)23;/h5-7,10-11,25H,3-4,8-9,12H2,1-2H3;1H
InChIKeyWVEAABZSDSOXTH-UHFFFAOYSA-N
XLogP4.92
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 54.92
H-Bond Donors ≤ 51
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

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-(1H-indol-5-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 137353307
2-(2,6-diethylphenyl)-3-(5-fluoro-7-methoxy-1H-indol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
CID 137353356
[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
2-(2,6-dimethylphenyl)-3-(1,6,7-trimethylindol-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 170176414
3-(2-fluorophenyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82289154
[4-[5-[(2-chlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296235
[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
N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylbutanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide
CID 157228354
[7-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-benzimidazol-4-yl]methanol
CID 137353276
[4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea
CID 159275188

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The IUPAC name of 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride (CID 138698526) is 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride.
What is the SMILES notation for 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The canonical SMILES for 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c([N+](=O)[O-])cc1F)CNCC2.Cl.
What is the InChIKey of 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The InChIKey is WVEAABZSDSOXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2.ClH/c1-3-13-6-5-7-14(4-2)21(13)27-22(16-12-25-9-8-19(16)26-27)15-10-18(24)20(28(29)30)11-17(15)23;/h5-7,10-11,25H,3-4,8-9,12H2,1-2H3;1H.
What are the key properties of 2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
2-(2,6-diethylphenyl)-3-(2,5-difluoro-4-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride has a molecular weight of 448.90 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 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)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride is sourced from PubChem (CID 138698526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).