3,3-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one;4,4-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one;bis(4,4-dimethyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one);2-ethoxy-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;(2-phenylcyclopropyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone — IUPAC name, SMILES, InChIKey & properties

Name: 3,3-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one;4,4-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one;bis(4,4-dimethyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one);2-ethoxy-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;(2-phenylcyclopropyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3,3-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one;4,4-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one;bis(4,4-dimethyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one);2-ethoxy-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;(2-phenylcyclopropyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone

3,3-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one;4,4-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one;bis(4,4-dimethyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one);2-ethoxy-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;(2-phenylcyclopropyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone (PubChem CID 158578143) has the molecular formula C115H138F4N18O13 and a molecular weight of 2056.47 g/mol. Its IUPAC name is 3,3-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one;4,4-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one;bis(4,4-dimethyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one);2-ethoxy-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;(2-phenylcyclopropyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone.

Molecular Properties

Compound Name	3,3-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one;4,4-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one;bis(4,4-dimethyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one);2-ethoxy-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;(2-phenylcyclopropyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
PubChem CID	158578143
Molecular Formula	C115H138F4N18O13
Molecular Weight	2056.47 g/mol
Exact Mass	2055.06
IUPAC Name	3,3-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one;4,4-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one;bis(4,4-dimethyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one);2-ethoxy-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;(2-phenylcyclopropyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
SMILES	CC(C)(C)CCC(=O)N1CCn2nc(OCc3ccccc3)cc2C1.CC(C)(C)CCC(=O)N1CCn2nc(OCc3ccccc3)cc2C1.CC(F)(F)CC(=O)N1CCn2nc(OCc3ccccc3)cc2C1.CC(F)(F)CCC(=O)N1CCn2nc(OCc3ccccc3)cc2C1.CCOCC(=O)N1CCn2nc(OCc3ccccc3)cc2C1.O=C(C1CC1c1ccccc1)N1CCn2nc(OCc3ccccc3)cc2C1
InChI	InChI=1S/C23H23N3O2.2C20H27N3O2.C18H21F2N3O2.C17H19F2N3O2.C17H21N3O3/c27-23(21-14-20(21)18-9-5-2-6-10-18)25-11-12-26-19(15-25)13-22(24-26)28-16-17-7-3-1-4-8-17;21-20(2,3)10-9-19(24)22-11-12-23-17(14-22)13-18(21-23)25-15-16-7-5-4-6-8-16;1-18(19,20)8-7-17(24)22-9-10-23-15(12-22)11-16(21-23)25-13-14-5-3-2-4-6-14;1-17(18,19)10-16(23)21-7-8-22-14(11-21)9-15(20-22)24-12-13-5-3-2-4-6-13;1-2-22-13-17(21)19-8-9-20-15(11-19)10-16(18-20)23-12-14-6-4-3-5-7-14/h1-10,13,20-21H,11-12,14-16H2;24-8,13H,9-12,14-15H2,1-3H3;2-6,11H,7-10,12-13H2,1H3;2-6,9H,7-8,10-12H2,1H3;3-7,10H,2,8-9,11-13H2,1H3
InChIKey	HSXJSSOMFDYTQG-UHFFFAOYSA-N
XLogP	18.80
TPSA	293.39 Å²
H-Bond Donors
H-Bond Acceptors	25
Rotatable Bonds	32
Heavy Atoms	150
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2056.47
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Analyze 3,3-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one;4,4-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one;bis(4,4-dimethyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one);2-ethoxy-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;(2-phenylcyclopropyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one;4,4-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one;bis(4,4-dimethyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one);2-ethoxy-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;(2-phenylcyclopropyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone?

The IUPAC name of 3,3-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one;4,4-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one;bis(4,4-dimethyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one);2-ethoxy-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;(2-phenylcyclopropyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone (CID 158578143) is 3,3-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one;4,4-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one;bis(4,4-dimethyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one);2-ethoxy-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;(2-phenylcyclopropyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone.

What is the SMILES notation for 3,3-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one;4,4-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one;bis(4,4-dimethyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one);2-ethoxy-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;(2-phenylcyclopropyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone?

The canonical SMILES for 3,3-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one;4,4-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one;bis(4,4-dimethyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one);2-ethoxy-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;(2-phenylcyclopropyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone is CC(C)(C)CCC(=O)N1CCn2nc(OCc3ccccc3)cc2C1.CC(C)(C)CCC(=O)N1CCn2nc(OCc3ccccc3)cc2C1.CC(F)(F)CC(=O)N1CCn2nc(OCc3ccccc3)cc2C1.CC(F)(F)CCC(=O)N1CCn2nc(OCc3ccccc3)cc2C1.CCOCC(=O)N1CCn2nc(OCc3ccccc3)cc2C1.O=C(C1CC1c1ccccc1)N1CCn2nc(OCc3ccccc3)cc2C1.

What is the InChIKey of 3,3-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one;4,4-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one;bis(4,4-dimethyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one);2-ethoxy-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;(2-phenylcyclopropyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone?

The InChIKey is HSXJSSOMFDYTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2.2C20H27N3O2.C18H21F2N3O2.C17H19F2N3O2.C17H21N3O3/c27-23(21-14-20(21)18-9-5-2-6-10-18)25-11-12-26-19(15-25)13-22(24-26)28-16-17-7-3-1-4-8-17;2*1-20(2,3)10-9-19(24)22-11-12-23-17(14-22)13-18(21-23)25-15-16-7-5-4-6-8-16;1-18(19,20)8-7-17(24)22-9-10-23-15(12-22)11-16(21-23)25-13-14-5-3-2-4-6-14;1-17(18,19)10-16(23)21-7-8-22-14(11-21)9-15(20-22)24-12-13-5-3-2-4-6-13;1-2-22-13-17(21)19-8-9-20-15(11-19)10-16(18-20)23-12-14-6-4-3-5-7-14/h1-10,13,20-21H,11-12,14-16H2;2*4-8,13H,9-12,14-15H2,1-3H3;2-6,11H,7-10,12-13H2,1H3;2-6,9H,7-8,10-12H2,1H3;3-7,10H,2,8-9,11-13H2,1H3.

What are the key properties of 3,3-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one;4,4-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one;bis(4,4-dimethyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one);2-ethoxy-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;(2-phenylcyclopropyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone?

Where does this data come from?

All data for 3,3-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one;4,4-difluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one;bis(4,4-dimethyl-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pentan-1-one);2-ethoxy-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;(2-phenylcyclopropyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone is sourced from PubChem (CID 158578143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).