2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride

C50H67ClF2N6O7 — CID 157227139

About 2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride

2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride (PubChem CID 157227139) has the molecular formula C50H67ClF2N6O7 and a molecular weight of 937.57 g/mol. Its IUPAC name is 2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride.

Molecular Properties

• Compound Name: 2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride
• PubChem CID: 157227139
• Molecular Formula: C50H67ClF2N6O7
• Molecular Weight: 937.57 g/mol
• Exact Mass: 936.47
• IUPAC Name: 2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride
• SMILES: CCOC(=O)C1CCC(CC(=O)N2CCc3c(C)nn(Cc4ccc(F)cc4)c3C2)CC1.CCOC(=O)C1CCC(CC(=O)O)CC1.Cc1nn(Cc2ccc(F)cc2)c2c1CCNC2.Cl
• InChI: InChI=1S/C25H32FN3O3.C14H16FN3.C11H18O4.ClH/c1-3-32-25(31)20-8-4-18(5-9-20)14-24(30)28-13-12-22-17(2)27-29(23(22)16-28)15-19-6-10-21(26)11-7-19;1-10-13-6-7-16-8-14(13)18(17-10)9-11-2-4-12(15)5-3-11;1-2-15-11(14)9-5-3-8(4-6-9)7-10(12)13;/h6-7,10-11,18,20H,3-5,8-9,12-16H2,1-2H3;2-5,16H,6-9H2,1H3;8-9H,2-7H2,1H3,(H,12,13);1H
• InChIKey: BRQUXLUITJKBDA-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 157.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.57
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride?

The IUPAC name of 2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride (CID 157227139) is 2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride.

What is the SMILES notation for 2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride?

The canonical SMILES for 2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride is CCOC(=O)C1CCC(CC(=O)N2CCc3c(C)nn(Cc4ccc(F)cc4)c3C2)CC1.CCOC(=O)C1CCC(CC(=O)O)CC1.Cc1nn(Cc2ccc(F)cc2)c2c1CCNC2.Cl.

What is the InChIKey of 2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride?

The InChIKey is BRQUXLUITJKBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O3.C14H16FN3.C11H18O4.ClH/c1-3-32-25(31)20-8-4-18(5-9-20)14-24(30)28-13-12-22-17(2)27-29(23(22)16-28)15-19-6-10-21(26)11-7-19;1-10-13-6-7-16-8-14(13)18(17-10)9-11-2-4-12(15)5-3-11;1-2-15-11(14)9-5-3-8(4-6-9)7-10(12)13;/h6-7,10-11,18,20H,3-5,8-9,12-16H2,1-2H3;2-5,16H,6-9H2,1H3;8-9H,2-7H2,1H3,(H,12,13);1H.

What are the key properties of 2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride?

2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride has a molecular weight of 937.57 g/mol, XLogP of 8.30, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride is sourced from PubChem (CID 157227139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).