bis(tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;3,3-difluoropiperidine — IUPAC name, SMILES, InChIKey & properties

Name: bis(tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;3,3-difluoropiperidine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About bis(tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;3,3-difluoropiperidine

bis(tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;3,3-difluoropiperidine (PubChem CID 159693006) has the molecular formula C73H98Cl2F10IN17O7 and a molecular weight of 1713.49 g/mol. Its IUPAC name is bis(tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;3,3-difluoropiperidine.

Molecular Properties

Compound Name	bis(tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;3,3-difluoropiperidine
PubChem CID	159693006
Molecular Formula	C73H98Cl2F10IN17O7
Molecular Weight	1713.49 g/mol
Exact Mass	1711.61
IUPAC Name	bis(tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;3,3-difluoropiperidine
SMILES	CC(C)(C)OC(=O)N1CCn2ncc(I)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(N3CCCC(F)(F)C3)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(N3CCCC(F)(F)C3)c2C1.FC1(F)CCCNC1.Nc1ccc(F)c(Cl)c1.O=C(Cc1ccc(F)c(Cl)c1)N1CCn2ncc(N3CCCC(F)(F)C3)c2C1
InChI	InChI=1S/C19H20ClF3N4O.2C16H24F2N4O2.C11H16IN3O2.C6H5ClFN.C5H9F2N/c20-14-8-13(2-3-15(14)21)9-18(28)25-6-7-27-17(11-25)16(10-24-27)26-5-1-4-19(22,23)12-26;21-15(2,3)24-14(23)20-7-8-22-13(10-20)12(9-19-22)21-6-4-5-16(17,18)11-21;1-11(2,3)17-10(16)14-4-5-15-9(7-14)8(12)6-13-15;7-5-3-4(9)1-2-6(5)8;6-5(7)2-1-3-8-4-5/h2-3,8,10H,1,4-7,9,11-12H2;29H,4-8,10-11H2,1-3H3;6H,4-5,7H2,1-3H3;1-3H,9H2;8H,1-4H2
InChIKey	MWQPQCRPEZCPJT-UHFFFAOYSA-N
XLogP	14.54
TPSA	227.98 Å²
H-Bond Donors	2
H-Bond Acceptors	20
Rotatable Bonds	5
Heavy Atoms	110
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1713.49
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze bis(tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;3,3-difluoropiperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;3,3-difluoropiperidine?

The IUPAC name of bis(tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;3,3-difluoropiperidine (CID 159693006) is bis(tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;3,3-difluoropiperidine.

What is the SMILES notation for bis(tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;3,3-difluoropiperidine?

The canonical SMILES for bis(tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;3,3-difluoropiperidine is CC(C)(C)OC(=O)N1CCn2ncc(I)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(N3CCCC(F)(F)C3)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(N3CCCC(F)(F)C3)c2C1.FC1(F)CCCNC1.Nc1ccc(F)c(Cl)c1.O=C(Cc1ccc(F)c(Cl)c1)N1CCn2ncc(N3CCCC(F)(F)C3)c2C1.

What is the InChIKey of bis(tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;3,3-difluoropiperidine?

The InChIKey is MWQPQCRPEZCPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O.2C16H24F2N4O2.C11H16IN3O2.C6H5ClFN.C5H9F2N/c20-14-8-13(2-3-15(14)21)9-18(28)25-6-7-27-17(11-25)16(10-24-27)26-5-1-4-19(22,23)12-26;2*1-15(2,3)24-14(23)20-7-8-22-13(10-20)12(9-19-22)21-6-4-5-16(17,18)11-21;1-11(2,3)17-10(16)14-4-5-15-9(7-14)8(12)6-13-15;7-5-3-4(9)1-2-6(5)8;6-5(7)2-1-3-8-4-5/h2-3,8,10H,1,4-7,9,11-12H2;2*9H,4-8,10-11H2,1-3H3;6H,4-5,7H2,1-3H3;1-3H,9H2;8H,1-4H2.

What are the key properties of bis(tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;3,3-difluoropiperidine?

Where does this data come from?

All data for bis(tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;3,3-difluoropiperidine is sourced from PubChem (CID 159693006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).