1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one;1-(1-benzylpyrazol-3-yl)piperidin-4-one;N-[1-(1-benzylpyrazol-3-yl)piperidin-4-ylidene]hydroxylamine;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-(1H-pyrazol-5-yl)-1,4-diazepan-5-one

C72H80ClFN18O7 — CID 157270884

About 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one;1-(1-benzylpyrazol-3-yl)piperidin-4-one;N-[1-(1-benzylpyrazol-3-yl)piperidin-4-ylidene]hydroxylamine;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-(1H-pyrazol-5-yl)-1,4-diazepan-5-one

1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one;1-(1-benzylpyrazol-3-yl)piperidin-4-one;N-[1-(1-benzylpyrazol-3-yl)piperidin-4-ylidene]hydroxylamine;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-(1H-pyrazol-5-yl)-1,4-diazepan-5-one (PubChem CID 157270884) has the molecular formula C72H80ClFN18O7 and a molecular weight of 1364.00 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one;1-(1-benzylpyrazol-3-yl)piperidin-4-one;N-[1-(1-benzylpyrazol-3-yl)piperidin-4-ylidene]hydroxylamine;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-(1H-pyrazol-5-yl)-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one;1-(1-benzylpyrazol-3-yl)piperidin-4-one;N-[1-(1-benzylpyrazol-3-yl)piperidin-4-ylidene]hydroxylamine;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-(1H-pyrazol-5-yl)-1,4-diazepan-5-one
• PubChem CID: 157270884
• Molecular Formula: C72H80ClFN18O7
• Molecular Weight: 1364.00 g/mol
• Exact Mass: 1362.61
• IUPAC Name: 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one;1-(1-benzylpyrazol-3-yl)piperidin-4-one;N-[1-(1-benzylpyrazol-3-yl)piperidin-4-ylidene]hydroxylamine;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-(1H-pyrazol-5-yl)-1,4-diazepan-5-one
• SMILES: CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.O=C1CCN(c2ccn(Cc3ccccc3)n2)CC1.O=C1CCN(c2ccn(Cc3ccccc3)n2)CCN1.O=C1CCN(c2ccn[nH]2)CCN1.ON=C1CCN(c2ccn(Cc3ccccc3)n2)CC1
• InChI: InChI=1S/C19H15ClFN3O3.2C15H18N4O.C15H17N3O.C8H12N4O/c1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;20-15-7-9-18(11-8-16-15)14-6-10-19(17-14)12-13-4-2-1-3-5-13;20-17-14-6-9-18(10-7-14)15-8-11-19(16-15)12-13-4-2-1-3-5-13;19-14-6-9-17(10-7-14)15-8-11-18(16-15)12-13-4-2-1-3-5-13;13-8-2-5-12(6-4-9-8)7-1-3-10-11-7/h4-7H,9H2,1-3H3;1-6,10H,7-9,11-12H2,(H,16,20);1-5,8,11,20H,6-7,9-10,12H2;1-5,8,11H,6-7,9-10,12H2;1,3H,2,4-6H2,(H,9,13)(H,10,11)
• InChIKey: AYNFXDHPWAUINO-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 286.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1364.00
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one;1-(1-benzylpyrazol-3-yl)piperidin-4-one;N-[1-(1-benzylpyrazol-3-yl)piperidin-4-ylidene]hydroxylamine;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-(1H-pyrazol-5-yl)-1,4-diazepan-5-one?

The IUPAC name of 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one;1-(1-benzylpyrazol-3-yl)piperidin-4-one;N-[1-(1-benzylpyrazol-3-yl)piperidin-4-ylidene]hydroxylamine;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-(1H-pyrazol-5-yl)-1,4-diazepan-5-one (CID 157270884) is 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one;1-(1-benzylpyrazol-3-yl)piperidin-4-one;N-[1-(1-benzylpyrazol-3-yl)piperidin-4-ylidene]hydroxylamine;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-(1H-pyrazol-5-yl)-1,4-diazepan-5-one.

What is the SMILES notation for 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one;1-(1-benzylpyrazol-3-yl)piperidin-4-one;N-[1-(1-benzylpyrazol-3-yl)piperidin-4-ylidene]hydroxylamine;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-(1H-pyrazol-5-yl)-1,4-diazepan-5-one?

The canonical SMILES for 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one;1-(1-benzylpyrazol-3-yl)piperidin-4-one;N-[1-(1-benzylpyrazol-3-yl)piperidin-4-ylidene]hydroxylamine;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-(1H-pyrazol-5-yl)-1,4-diazepan-5-one is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.O=C1CCN(c2ccn(Cc3ccccc3)n2)CC1.O=C1CCN(c2ccn(Cc3ccccc3)n2)CCN1.O=C1CCN(c2ccn[nH]2)CCN1.ON=C1CCN(c2ccn(Cc3ccccc3)n2)CC1.

What is the InChIKey of 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one;1-(1-benzylpyrazol-3-yl)piperidin-4-one;N-[1-(1-benzylpyrazol-3-yl)piperidin-4-ylidene]hydroxylamine;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-(1H-pyrazol-5-yl)-1,4-diazepan-5-one?

The InChIKey is AYNFXDHPWAUINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O3.2C15H18N4O.C15H17N3O.C8H12N4O/c1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;20-15-7-9-18(11-8-16-15)14-6-10-19(17-14)12-13-4-2-1-3-5-13;20-17-14-6-9-18(10-7-14)15-8-11-19(16-15)12-13-4-2-1-3-5-13;19-14-6-9-17(10-7-14)15-8-11-18(16-15)12-13-4-2-1-3-5-13;13-8-2-5-12(6-4-9-8)7-1-3-10-11-7/h4-7H,9H2,1-3H3;1-6,10H,7-9,11-12H2,(H,16,20);1-5,8,11,20H,6-7,9-10,12H2;1-5,8,11H,6-7,9-10,12H2;1,3H,2,4-6H2,(H,9,13)(H,10,11).

What are the key properties of 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one;1-(1-benzylpyrazol-3-yl)piperidin-4-one;N-[1-(1-benzylpyrazol-3-yl)piperidin-4-ylidene]hydroxylamine;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-(1H-pyrazol-5-yl)-1,4-diazepan-5-one?

1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one;1-(1-benzylpyrazol-3-yl)piperidin-4-one;N-[1-(1-benzylpyrazol-3-yl)piperidin-4-ylidene]hydroxylamine;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-(1H-pyrazol-5-yl)-1,4-diazepan-5-one has a molecular weight of 1364.00 g/mol, XLogP of 9.76, 11 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one;1-(1-benzylpyrazol-3-yl)piperidin-4-one;N-[1-(1-benzylpyrazol-3-yl)piperidin-4-ylidene]hydroxylamine;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-(1H-pyrazol-5-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 157270884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).