3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

C24H20F4N4O3 — CID 118469554

IUPAC3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCOc1c(C#N)ccc(OC(C)C(F)(F)F)c1C(=O)N1CCc2nn(-c3ccc(F)cc3)cc2C1
InChIInChI=1S/C24H20F4N4O3/c1-14(24(26,27)28)35-20-8-3-15(11-29)22(34-2)21(20)23(33)31-10-9-19-16(12-31)13-32(30-19)18-6-4-17(25)5-7-18/h3-8,13-14H,9-10,12H2,1-2H3
InChIKeyQRVZHDHZRMYHMY-UHFFFAOYSA-N
MW488.44 g/mol
LogP4.42
Rot. Bonds5

About 3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (PubChem CID 118469554) has the molecular formula C24H20F4N4O3 and a molecular weight of 488.44 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
PubChem CID118469554
Molecular FormulaC24H20F4N4O3
Molecular Weight488.44 g/mol
Exact Mass488.15
IUPAC Name3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCOc1c(C#N)ccc(OC(C)C(F)(F)F)c1C(=O)N1CCc2nn(-c3ccc(F)cc3)cc2C1
InChIInChI=1S/C24H20F4N4O3/c1-14(24(26,27)28)35-20-8-3-15(11-29)22(34-2)21(20)23(33)31-10-9-19-16(12-31)13-32(30-19)18-6-4-17(25)5-7-18/h3-8,13-14H,9-10,12H2,1-2H3
InChIKeyQRVZHDHZRMYHMY-UHFFFAOYSA-N
XLogP4.42
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(5-Fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile
CID 118478986
3-(2-Phenyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-propan-2-yloxybenzonitrile
CID 118479161
3-[2-(5-fluoropyridin-2-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479244
GlyT1 Inhibitor 1
CID 118479295
3-[2-(2-methylpyridin-4-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479305
3-[2-(5-fluoropyridin-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479316
3-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479354
2,4-dimethoxy-N-methyl-N-[(1-phenylpyrazol-3-yl)methyl]benzamide
CID 45915714
1-(2-ethoxybenzoyl)-4-[1-(3-fluorophenyl)-1H-pyrazol-4-yl]piperidine
CID 53149294
[2-Methoxy-4-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 54670469
4-Propan-2-yloxy-3-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]benzonitrile
CID 57753454
[2,4-Bis(difluoromethoxy)phenyl]-(1-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551002

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The IUPAC name of 3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (CID 118469554) is 3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The canonical SMILES for 3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is COc1c(C#N)ccc(OC(C)C(F)(F)F)c1C(=O)N1CCc2nn(-c3ccc(F)cc3)cc2C1.
What is the InChIKey of 3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The InChIKey is QRVZHDHZRMYHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O3/c1-14(24(26,27)28)35-20-8-3-15(11-29)22(34-2)21(20)23(33)31-10-9-19-16(12-31)13-32(30-19)18-6-4-17(25)5-7-18/h3-8,13-14H,9-10,12H2,1-2H3.
What are the key properties of 3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile has a molecular weight of 488.44 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is sourced from PubChem (CID 118469554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).