bis(3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid

C67H62F12N16O12 — CID 161017327

About bis(3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid

bis(3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid (PubChem CID 161017327) has the molecular formula C67H62F12N16O12 and a molecular weight of 1511.31 g/mol. Its IUPAC name is bis(3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid.

Molecular Properties

• Compound Name: bis(3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
• PubChem CID: 161017327
• Molecular Formula: C67H62F12N16O12
• Molecular Weight: 1511.31 g/mol
• Exact Mass: 1510.45
• IUPAC Name: bis(3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
• SMILES: CC1(CC(=O)c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)CC3)COC1.CC1(CC(=O)c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)CC3)COC1.COC(=O)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2.O=C(O)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2
• InChI: InChI=1S/2C19H19F3N4O3.C15H13F3N4O3.C14H11F3N4O3/c2*1-19(9-29-10-19)6-16(27)12-7-23-26-3-2-25(8-15(12)26)18(28)24-11-4-13(20)17(22)14(21)5-11;1-25-14(23)9-6-19-22-3-2-21(7-12(9)22)15(24)20-8-4-10(16)13(18)11(17)5-8;15-9-3-7(4-10(16)12(9)17)19-14(24)20-1-2-21-11(6-20)8(5-18-21)13(22)23/h2*4-5,7H,2-3,6,8-10H2,1H3,(H,24,28);4-6H,2-3,7H2,1H3,(H,20,24);3-5H,1-2,6H2,(H,19,24)(H,22,23)
• InChIKey: TXWXUSUNOLZRQQ-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 316.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.31
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?

The IUPAC name of bis(3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid (CID 161017327) is bis(3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid.

What is the SMILES notation for bis(3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?

The canonical SMILES for bis(3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid is CC1(CC(=O)c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)CC3)COC1.CC1(CC(=O)c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)CC3)COC1.COC(=O)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2.O=C(O)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2.

What is the InChIKey of bis(3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?

The InChIKey is TXWXUSUNOLZRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H19F3N4O3.C15H13F3N4O3.C14H11F3N4O3/c2*1-19(9-29-10-19)6-16(27)12-7-23-26-3-2-25(8-15(12)26)18(28)24-11-4-13(20)17(22)14(21)5-11;1-25-14(23)9-6-19-22-3-2-21(7-12(9)22)15(24)20-8-4-10(16)13(18)11(17)5-8;15-9-3-7(4-10(16)12(9)17)19-14(24)20-1-2-21-11(6-20)8(5-18-21)13(22)23/h2*4-5,7H,2-3,6,8-10H2,1H3,(H,24,28);4-6H,2-3,7H2,1H3,(H,20,24);3-5H,1-2,6H2,(H,19,24)(H,22,23).

What are the key properties of bis(3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?

bis(3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid has a molecular weight of 1511.31 g/mol, XLogP of 10.10, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid is sourced from PubChem (CID 161017327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).