1-[(4-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid;methane;hydrochloride

C34H41ClF2N6O6 — CID 161005086

About 1-[(4-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid;methane;hydrochloride

1-[(4-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid;methane;hydrochloride (PubChem CID 161005086) has the molecular formula C34H41ClF2N6O6 and a molecular weight of 703.19 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid;methane;hydrochloride.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid;methane;hydrochloride
• PubChem CID: 161005086
• Molecular Formula: C34H41ClF2N6O6
• Molecular Weight: 703.19 g/mol
• Exact Mass: 702.27
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid;methane;hydrochloride
• SMILES: C.CC(C)(C)OC(=O)N1CCc2c(C(=O)O)nn(Cc3ccc(F)cc3)c2C1.Cl.O=C(O)c1nn(Cc2ccc(F)cc2)c2c1CCNC2
• InChI: InChI=1S/C19H22FN3O4.C14H14FN3O2.CH4.ClH/c1-19(2,3)27-18(26)22-9-8-14-15(11-22)23(21-16(14)17(24)25)10-12-4-6-13(20)7-5-12;15-10-3-1-9(2-4-10)8-18-12-7-16-6-5-11(12)13(17-18)14(19)20;;/h4-7H,8-11H2,1-3H3,(H,24,25);1-4,16H,5-8H2,(H,19,20);1H4;1H
• InChIKey: GTWJYTPBDMULAR-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 151.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.19
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid;methane;hydrochloride?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid;methane;hydrochloride (CID 161005086) is 1-[(4-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid;methane;hydrochloride.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid;methane;hydrochloride?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid;methane;hydrochloride is C.CC(C)(C)OC(=O)N1CCc2c(C(=O)O)nn(Cc3ccc(F)cc3)c2C1.Cl.O=C(O)c1nn(Cc2ccc(F)cc2)c2c1CCNC2.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid;methane;hydrochloride?

The InChIKey is GTWJYTPBDMULAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4.C14H14FN3O2.CH4.ClH/c1-19(2,3)27-18(26)22-9-8-14-15(11-22)23(21-16(14)17(24)25)10-12-4-6-13(20)7-5-12;15-10-3-1-9(2-4-10)8-18-12-7-16-6-5-11(12)13(17-18)14(19)20;;/h4-7H,8-11H2,1-3H3,(H,24,25);1-4,16H,5-8H2,(H,19,20);1H4;1H.

What are the key properties of 1-[(4-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid;methane;hydrochloride?

1-[(4-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid;methane;hydrochloride has a molecular weight of 703.19 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid;1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid;methane;hydrochloride is sourced from PubChem (CID 161005086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).