tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4,5-difluorophenyl)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4,5-difluorophenyl)carbamate

C47H50Cl2F4N10O7 — CID 157415143

About tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4,5-difluorophenyl)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4,5-difluorophenyl)carbamate

tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4,5-difluorophenyl)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4,5-difluorophenyl)carbamate (PubChem CID 157415143) has the molecular formula C47H50Cl2F4N10O7 and a molecular weight of 1013.88 g/mol. Its IUPAC name is tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4,5-difluorophenyl)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4,5-difluorophenyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4,5-difluorophenyl)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4,5-difluorophenyl)carbamate
• PubChem CID: 157415143
• Molecular Formula: C47H50Cl2F4N10O7
• Molecular Weight: 1013.88 g/mol
• Exact Mass: 1012.32
• IUPAC Name: tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4,5-difluorophenyl)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4,5-difluorophenyl)carbamate
• SMILES: C[C@H]1Cn2ncc(N3CCCC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(Cl)c1.C[C@H]1Cn2ncc(N3CCCC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1cc(F)c(F)c(Cl)c1)Oc1ccccc1
• InChI: InChI=1S/C18H18ClF2N5O2.C16H24N4O3.C13H8ClF2NO2/c1-10-8-26-15(14(7-22-26)24-4-2-3-16(24)27)9-25(10)18(28)23-11-5-12(19)17(21)13(20)6-11;1-11-9-20-13(10-19(11)15(22)23-16(2,3)4)12(8-17-20)18-7-5-6-14(18)21;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9/h5-7,10H,2-4,8-9H2,1H3,(H,23,28);8,11H,5-7,9-10H2,1-4H3;1-7H,(H,17,18)/t10-;11-;/m00./s1
• InChIKey: BOTGEVBNYKHLJW-XCPONSOVSA-N
• XLogP: 9.76
• TPSA: 176.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.88
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4,5-difluorophenyl)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4,5-difluorophenyl)carbamate?

The IUPAC name of tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4,5-difluorophenyl)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4,5-difluorophenyl)carbamate (CID 157415143) is tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4,5-difluorophenyl)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4,5-difluorophenyl)carbamate.

What is the SMILES notation for tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4,5-difluorophenyl)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4,5-difluorophenyl)carbamate?

The canonical SMILES for tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4,5-difluorophenyl)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4,5-difluorophenyl)carbamate is C[C@H]1Cn2ncc(N3CCCC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(Cl)c1.C[C@H]1Cn2ncc(N3CCCC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1cc(F)c(F)c(Cl)c1)Oc1ccccc1.

What is the InChIKey of tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4,5-difluorophenyl)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4,5-difluorophenyl)carbamate?

The InChIKey is BOTGEVBNYKHLJW-XCPONSOVSA-N. The full InChI is InChI=1S/C18H18ClF2N5O2.C16H24N4O3.C13H8ClF2NO2/c1-10-8-26-15(14(7-22-26)24-4-2-3-16(24)27)9-25(10)18(28)23-11-5-12(19)17(21)13(20)6-11;1-11-9-20-13(10-19(11)15(22)23-16(2,3)4)12(8-17-20)18-7-5-6-14(18)21;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9/h5-7,10H,2-4,8-9H2,1H3,(H,23,28);8,11H,5-7,9-10H2,1-4H3;1-7H,(H,17,18)/t10-;11-;/m00./s1.

What are the key properties of tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4,5-difluorophenyl)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4,5-difluorophenyl)carbamate?

tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4,5-difluorophenyl)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4,5-difluorophenyl)carbamate has a molecular weight of 1013.88 g/mol, XLogP of 9.76, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4,5-difluorophenyl)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4,5-difluorophenyl)carbamate is sourced from PubChem (CID 157415143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).