4-(4-aminopyrazol-1-yl)cyclohexan-1-ol;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol;4-hydroxycyclohexan-1-one;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)cyclohexan-1-ol;4-(4-nitropyrazol-1-yl)cyclohexan-1-one;(4-oxocyclohexyl) methanesulfonate

C82H106ClF4N21O18S — CID 159767818

IUPAC4-(4-aminopyrazol-1-yl)cyclohexan-1-ol;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol;4-hydroxycyclohexan-1-one;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)cyclohexan-1-ol;4-(4-nitropyrazol-1-yl)cyclohexan-1-one;(4-oxocyclohexyl) methanesulfonate
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Cl)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4cnn(C5CCC(O)CC5)c4)ncc3F)cc21.CS(=O)(=O)OC1CCC(=O)CC1.Nc1cnn(C2CCC(O)CC2)c1.O=C1CCC(O)CC1.O=C1CCC(n2cc([N+](=O)[O-])cn2)CC1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(C2CCC(O)CC2)c1
InChIInChI=1S/C24H28F2N6O2.C15H14ClF2N3O.C9H13N3O3.C9H11N3O3.C9H15N3O.C7H12O4S.C6H10O2.C3H3N3O2/c1-14(2)31-7-8-34-23-19(25)9-15(10-21(23)31)22-20(26)12-27-24(30-22)29-16-11-28-32(13-16)17-3-5-18(33)6-4-17;1-8(2)21-3-4-22-14-10(17)5-9(6-12(14)21)13-11(18)7-19-15(16)20-13;2*13-9-3-1-7(2-4-9)11-6-8(5-10-11)12(14)15;10-7-5-11-12(6-7)8-1-3-9(13)4-2-8;1-12(9,10)11-7-4-2-6(8)3-5-7;7-5-1-2-6(8)4-3-5;7-6(8)3-1-4-5-2-3/h9-14,17-18,33H,3-8H2,1-2H3,(H,27,29,30);5-8H,3-4H2,1-2H3;5-7,9,13H,1-4H2;5-7H,1-4H2;5-6,8-9,13H,1-4,10H2;7H,2-5H2,1H3;5,7H,1-4H2;1-2H,(H,4,5)
InChIKeyNFSNTANENBTMDA-UHFFFAOYSA-N
MW1817.39 g/mol
LogP13.09
Rot. Bonds15

About 4-(4-aminopyrazol-1-yl)cyclohexan-1-ol;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol;4-hydroxycyclohexan-1-one;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)cyclohexan-1-ol;4-(4-nitropyrazol-1-yl)cyclohexan-1-one;(4-oxocyclohexyl) methanesulfonate

4-(4-aminopyrazol-1-yl)cyclohexan-1-ol;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol;4-hydroxycyclohexan-1-one;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)cyclohexan-1-ol;4-(4-nitropyrazol-1-yl)cyclohexan-1-one;(4-oxocyclohexyl) methanesulfonate (PubChem CID 159767818) has the molecular formula C82H106ClF4N21O18S and a molecular weight of 1817.39 g/mol. Its IUPAC name is 4-(4-aminopyrazol-1-yl)cyclohexan-1-ol;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol;4-hydroxycyclohexan-1-one;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)cyclohexan-1-ol;4-(4-nitropyrazol-1-yl)cyclohexan-1-one;(4-oxocyclohexyl) methanesulfonate.

Molecular Properties

Compound Name4-(4-aminopyrazol-1-yl)cyclohexan-1-ol;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol;4-hydroxycyclohexan-1-one;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)cyclohexan-1-ol;4-(4-nitropyrazol-1-yl)cyclohexan-1-one;(4-oxocyclohexyl) methanesulfonate
PubChem CID159767818
Molecular FormulaC82H106ClF4N21O18S
Molecular Weight1817.39 g/mol
Exact Mass1815.74
IUPAC Name4-(4-aminopyrazol-1-yl)cyclohexan-1-ol;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol;4-hydroxycyclohexan-1-one;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)cyclohexan-1-ol;4-(4-nitropyrazol-1-yl)cyclohexan-1-one;(4-oxocyclohexyl) methanesulfonate
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Cl)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4cnn(C5CCC(O)CC5)c4)ncc3F)cc21.CS(=O)(=O)OC1CCC(=O)CC1.Nc1cnn(C2CCC(O)CC2)c1.O=C1CCC(O)CC1.O=C1CCC(n2cc([N+](=O)[O-])cn2)CC1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(C2CCC(O)CC2)c1
InChIInChI=1S/C24H28F2N6O2.C15H14ClF2N3O.C9H13N3O3.C9H11N3O3.C9H15N3O.C7H12O4S.C6H10O2.C3H3N3O2/c1-14(2)31-7-8-34-23-19(25)9-15(10-21(23)31)22-20(26)12-27-24(30-22)29-16-11-28-32(13-16)17-3-5-18(33)6-4-17;1-8(2)21-3-4-22-14-10(17)5-9(6-12(14)21)13-11(18)7-19-15(16)20-13;2*13-9-3-1-7(2-4-9)11-6-8(5-10-11)12(14)15;10-7-5-11-12(6-7)8-1-3-9(13)4-2-8;1-12(9,10)11-7-4-2-6(8)3-5-7;7-5-1-2-6(8)4-3-5;7-6(8)3-1-4-5-2-3/h9-14,17-18,33H,3-8H2,1-2H3,(H,27,29,30);5-8H,3-4H2,1-2H3;5-7,9,13H,1-4H2;5-7H,1-4H2;5-6,8-9,13H,1-4,10H2;7H,2-5H2,1H3;5,7H,1-4H2;1-2H,(H,4,5)
InChIKeyNFSNTANENBTMDA-UHFFFAOYSA-N
XLogP13.09
TPSA519.43 Ų
H-Bond Donors7
H-Bond Acceptors35
Rotatable Bonds15
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001817.39
LogP ≤ 513.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-(4-aminopyrazol-1-yl)cyclohexan-1-ol;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol;4-hydroxycyclohexan-1-one;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)cyclohexan-1-ol;4-(4-nitropyrazol-1-yl)cyclohexan-1-one;(4-oxocyclohexyl) methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopyrazol-1-yl)cyclohexan-1-ol;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol;4-hydroxycyclohexan-1-one;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)cyclohexan-1-ol;4-(4-nitropyrazol-1-yl)cyclohexan-1-one;(4-oxocyclohexyl) methanesulfonate?
The IUPAC name of 4-(4-aminopyrazol-1-yl)cyclohexan-1-ol;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol;4-hydroxycyclohexan-1-one;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)cyclohexan-1-ol;4-(4-nitropyrazol-1-yl)cyclohexan-1-one;(4-oxocyclohexyl) methanesulfonate (CID 159767818) is 4-(4-aminopyrazol-1-yl)cyclohexan-1-ol;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol;4-hydroxycyclohexan-1-one;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)cyclohexan-1-ol;4-(4-nitropyrazol-1-yl)cyclohexan-1-one;(4-oxocyclohexyl) methanesulfonate.
What is the SMILES notation for 4-(4-aminopyrazol-1-yl)cyclohexan-1-ol;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol;4-hydroxycyclohexan-1-one;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)cyclohexan-1-ol;4-(4-nitropyrazol-1-yl)cyclohexan-1-one;(4-oxocyclohexyl) methanesulfonate?
The canonical SMILES for 4-(4-aminopyrazol-1-yl)cyclohexan-1-ol;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol;4-hydroxycyclohexan-1-one;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)cyclohexan-1-ol;4-(4-nitropyrazol-1-yl)cyclohexan-1-one;(4-oxocyclohexyl) methanesulfonate is CC(C)N1CCOc2c(F)cc(-c3nc(Cl)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4cnn(C5CCC(O)CC5)c4)ncc3F)cc21.CS(=O)(=O)OC1CCC(=O)CC1.Nc1cnn(C2CCC(O)CC2)c1.O=C1CCC(O)CC1.O=C1CCC(n2cc([N+](=O)[O-])cn2)CC1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(C2CCC(O)CC2)c1.
What is the InChIKey of 4-(4-aminopyrazol-1-yl)cyclohexan-1-ol;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol;4-hydroxycyclohexan-1-one;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)cyclohexan-1-ol;4-(4-nitropyrazol-1-yl)cyclohexan-1-one;(4-oxocyclohexyl) methanesulfonate?
The InChIKey is NFSNTANENBTMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O2.C15H14ClF2N3O.C9H13N3O3.C9H11N3O3.C9H15N3O.C7H12O4S.C6H10O2.C3H3N3O2/c1-14(2)31-7-8-34-23-19(25)9-15(10-21(23)31)22-20(26)12-27-24(30-22)29-16-11-28-32(13-16)17-3-5-18(33)6-4-17;1-8(2)21-3-4-22-14-10(17)5-9(6-12(14)21)13-11(18)7-19-15(16)20-13;2*13-9-3-1-7(2-4-9)11-6-8(5-10-11)12(14)15;10-7-5-11-12(6-7)8-1-3-9(13)4-2-8;1-12(9,10)11-7-4-2-6(8)3-5-7;7-5-1-2-6(8)4-3-5;7-6(8)3-1-4-5-2-3/h9-14,17-18,33H,3-8H2,1-2H3,(H,27,29,30);5-8H,3-4H2,1-2H3;5-7,9,13H,1-4H2;5-7H,1-4H2;5-6,8-9,13H,1-4,10H2;7H,2-5H2,1H3;5,7H,1-4H2;1-2H,(H,4,5).
What are the key properties of 4-(4-aminopyrazol-1-yl)cyclohexan-1-ol;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol;4-hydroxycyclohexan-1-one;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)cyclohexan-1-ol;4-(4-nitropyrazol-1-yl)cyclohexan-1-one;(4-oxocyclohexyl) methanesulfonate?
4-(4-aminopyrazol-1-yl)cyclohexan-1-ol;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol;4-hydroxycyclohexan-1-one;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)cyclohexan-1-ol;4-(4-nitropyrazol-1-yl)cyclohexan-1-one;(4-oxocyclohexyl) methanesulfonate has a molecular weight of 1817.39 g/mol, XLogP of 13.09, 15 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopyrazol-1-yl)cyclohexan-1-ol;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexan-1-ol;4-hydroxycyclohexan-1-one;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)cyclohexan-1-ol;4-(4-nitropyrazol-1-yl)cyclohexan-1-one;(4-oxocyclohexyl) methanesulfonate is sourced from PubChem (CID 159767818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).