tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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

tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate (PubChem CID 158253588) has the molecular formula C49H50Cl2F8N10O7 and a molecular weight of 1113.89 g/mol. Its IUPAC name is tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate.

Molecular Properties

Compound Name	tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate
PubChem CID	158253588
Molecular Formula	C49H50Cl2F8N10O7
Molecular Weight	1113.89 g/mol
Exact Mass	1112.31
IUPAC Name	tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate
SMILES	C[C@H]1Cn2ncc(N3CC(C(F)(F)F)CC3=O)c2CN1C(=O)Nc1ccc(F)c(Cl)c1.C[C@H]1Cn2ncc(N3CC(C(F)(F)F)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1ccc(F)c(Cl)c1)Oc1ccccc1
InChI	InChI=1S/C19H18ClF4N5O2.C17H23F3N4O3.C13H9ClFNO2/c1-10-7-29-16(9-27(10)18(31)26-12-2-3-14(21)13(20)5-12)15(6-25-29)28-8-11(4-17(28)30)19(22,23)24;1-10-7-24-13(9-22(10)15(26)27-16(2,3)4)12(6-21-24)23-8-11(5-14(23)25)17(18,19)20;14-11-8-9(6-7-12(11)15)16-13(17)18-10-4-2-1-3-5-10/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,26,31);6,10-11H,5,7-9H2,1-4H3;1-8H,(H,16,17)/t2*10-,11?;/m00./s1
InChIKey	GGZWKXQWTMTUGH-FTUYHOTCSA-N
XLogP	11.05
TPSA	176.47 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	5
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.89
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Analyze tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate with MolForge

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Frequently Asked Questions

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

The IUPAC name of tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate (CID 158253588) is tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate.

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

The canonical SMILES for tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate is C[C@H]1Cn2ncc(N3CC(C(F)(F)F)CC3=O)c2CN1C(=O)Nc1ccc(F)c(Cl)c1.C[C@H]1Cn2ncc(N3CC(C(F)(F)F)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1ccc(F)c(Cl)c1)Oc1ccccc1.

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

The InChIKey is GGZWKXQWTMTUGH-FTUYHOTCSA-N. The full InChI is InChI=1S/C19H18ClF4N5O2.C17H23F3N4O3.C13H9ClFNO2/c1-10-7-29-16(9-27(10)18(31)26-12-2-3-14(21)13(20)5-12)15(6-25-29)28-8-11(4-17(28)30)19(22,23)24;1-10-7-24-13(9-22(10)15(26)27-16(2,3)4)12(6-21-24)23-8-11(5-14(23)25)17(18,19)20;14-11-8-9(6-7-12(11)15)16-13(17)18-10-4-2-1-3-5-10/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,26,31);6,10-11H,5,7-9H2,1-4H3;1-8H,(H,16,17)/t2*10-,11?;/m00./s1.

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

Where does this data come from?

All data for tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate is sourced from PubChem (CID 158253588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).