tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazole — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazole

tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazole (PubChem CID 158588875) has the molecular formula C73H102F2N14O6 and a molecular weight of 1309.71 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name	tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazole
PubChem CID	158588875
Molecular Formula	C73H102F2N14O6
Molecular Weight	1309.71 g/mol
Exact Mass	1308.81
IUPAC Name	tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazole
SMILES	C=C1C=CC(n2cccn2)=NN1C(C)C.CC(C)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)OC(C)(C)C.CC(C)n1c2c(c(=O)n1C)CCCC2.CC(C)n1nc(OCc2ncccn2)c2c1CCCC2.CC(C)n1nc2c(c1C(F)(F)OCc1ccccn1)CCCC2
InChI	InChI=1S/C19H29NO3.C17H21F2N3O.C15H20N4O.C11H14N4.C11H18N2O/c1-14(2)17-11-16(22-13-15-9-7-6-8-10-15)12-20(17)18(21)23-19(3,4)5;1-12(2)22-16(14-8-3-4-9-15(14)21-22)17(18,19)23-11-13-7-5-6-10-20-13;1-11(2)19-13-7-4-3-6-12(13)15(18-19)20-10-14-16-8-5-9-17-14;1-9(2)15-10(3)5-6-11(13-15)14-8-4-7-12-14;1-8(2)13-10-7-5-4-6-9(10)11(14)12(13)3/h6-10,14,16-17H,11-13H2,1-5H3;5-7,10,12H,3-4,8-9,11H2,1-2H3;5,8-9,11H,3-4,6-7,10H2,1-2H3;4-9H,3H2,1-2H3;8H,4-7H2,1-3H3/t16-,17+;;;;/m1..../s1
InChIKey	HUELAJGYVVUVDZ-PNNYBRIFSA-N
XLogP	14.44
TPSA	191.89 Å²
H-Bond Donors
H-Bond Acceptors	19
Rotatable Bonds	15
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1309.71
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Analyze tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazole?

The IUPAC name of tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazole (CID 158588875) is tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazole.

What is the SMILES notation for tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazole?

The canonical SMILES for tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazole is C=C1C=CC(n2cccn2)=NN1C(C)C.CC(C)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)OC(C)(C)C.CC(C)n1c2c(c(=O)n1C)CCCC2.CC(C)n1nc(OCc2ncccn2)c2c1CCCC2.CC(C)n1nc2c(c1C(F)(F)OCc1ccccn1)CCCC2.

What is the InChIKey of tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazole?

The InChIKey is HUELAJGYVVUVDZ-PNNYBRIFSA-N. The full InChI is InChI=1S/C19H29NO3.C17H21F2N3O.C15H20N4O.C11H14N4.C11H18N2O/c1-14(2)17-11-16(22-13-15-9-7-6-8-10-15)12-20(17)18(21)23-19(3,4)5;1-12(2)22-16(14-8-3-4-9-15(14)21-22)17(18,19)23-11-13-7-5-6-10-20-13;1-11(2)19-13-7-4-3-6-12(13)15(18-19)20-10-14-16-8-5-9-17-14;1-9(2)15-10(3)5-6-11(13-15)14-8-4-7-12-14;1-8(2)13-10-7-5-4-6-9(10)11(14)12(13)3/h6-10,14,16-17H,11-13H2,1-5H3;5-7,10,12H,3-4,8-9,11H2,1-2H3;5,8-9,11H,3-4,6-7,10H2,1-2H3;4-9H,3H2,1-2H3;8H,4-7H2,1-3H3/t16-,17+;;;;/m1..../s1.

What are the key properties of tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazole?

Where does this data come from?

All data for tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 158588875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).