3-(azetidin-3-yl)propan-1-ol;tert-butyl 3-(3-hydroxypropyl)azetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropyl)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;methane;2,2,2-trifluoroacetic acid

C61H93ClF3N11O15S2 — CID 164966004

IUPAC3-(azetidin-3-yl)propan-1-ol;tert-butyl 3-(3-hydroxypropyl)azetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropyl)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;methane;2,2,2-trifluoroacetic acid
SMILESC.C.CC(C)(C)OC(=O)N1CC(CCCO)C1.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC(CCCO)C4)ccc3OCC)nc12.O=C(O)C(F)(F)F.OCCCC1CNC1
InChIInChI=1S/C23H31N5O5S.C17H19ClN4O4S.C11H21NO3.C6H13NO.C2HF3O2.2CH4/c1-4-7-18-20-21(27(3)26-18)23(30)25-22(24-20)17-12-16(9-10-19(17)33-5-2)34(31,32)28-13-15(14-28)8-6-11-29;1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2;1-11(2,3)15-10(14)12-7-9(8-12)5-4-6-13;8-3-1-2-6-4-7-5-6;3-2(4,5)1(6)7;;/h9-10,12,15,29H,4-8,11,13-14H2,1-3H3,(H,24,25,30);7-9H,4-6H2,1-3H3,(H,19,20,23);9,13H,4-8H2,1-3H3;6-8H,1-5H2;(H,6,7);2*1H4
InChIKeyJHXPAKPRDDDLFL-UHFFFAOYSA-N
MW1377.06 g/mol
LogP8.18
Rot. Bonds22

About 3-(azetidin-3-yl)propan-1-ol;tert-butyl 3-(3-hydroxypropyl)azetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropyl)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;methane;2,2,2-trifluoroacetic acid

3-(azetidin-3-yl)propan-1-ol;tert-butyl 3-(3-hydroxypropyl)azetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropyl)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;methane;2,2,2-trifluoroacetic acid (PubChem CID 164966004) has the molecular formula C61H93ClF3N11O15S2 and a molecular weight of 1377.06 g/mol. Its IUPAC name is 3-(azetidin-3-yl)propan-1-ol;tert-butyl 3-(3-hydroxypropyl)azetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropyl)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(azetidin-3-yl)propan-1-ol;tert-butyl 3-(3-hydroxypropyl)azetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropyl)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;methane;2,2,2-trifluoroacetic acid
PubChem CID164966004
Molecular FormulaC61H93ClF3N11O15S2
Molecular Weight1377.06 g/mol
Exact Mass1375.59
IUPAC Name3-(azetidin-3-yl)propan-1-ol;tert-butyl 3-(3-hydroxypropyl)azetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropyl)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;methane;2,2,2-trifluoroacetic acid
SMILESC.C.CC(C)(C)OC(=O)N1CC(CCCO)C1.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC(CCCO)C4)ccc3OCC)nc12.O=C(O)C(F)(F)F.OCCCC1CNC1
InChIInChI=1S/C23H31N5O5S.C17H19ClN4O4S.C11H21NO3.C6H13NO.C2HF3O2.2CH4/c1-4-7-18-20-21(27(3)26-18)23(30)25-22(24-20)17-12-16(9-10-19(17)33-5-2)34(31,32)28-13-15(14-28)8-6-11-29;1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2;1-11(2,3)15-10(14)12-7-9(8-12)5-4-6-13;8-3-1-2-6-4-7-5-6;3-2(4,5)1(6)7;;/h9-10,12,15,29H,4-8,11,13-14H2,1-3H3,(H,24,25,30);7-9H,4-6H2,1-3H3,(H,19,20,23);9,13H,4-8H2,1-3H3;6-8H,1-5H2;(H,6,7);2*1H4
InChIKeyJHXPAKPRDDDLFL-UHFFFAOYSA-N
XLogP8.18
TPSA356.68 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001377.06
LogP ≤ 58.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Analyze 3-(azetidin-3-yl)propan-1-ol;tert-butyl 3-(3-hydroxypropyl)azetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropyl)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;methane;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-yl)propan-1-ol;tert-butyl 3-(3-hydroxypropyl)azetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropyl)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;methane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(azetidin-3-yl)propan-1-ol;tert-butyl 3-(3-hydroxypropyl)azetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropyl)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;methane;2,2,2-trifluoroacetic acid (CID 164966004) is 3-(azetidin-3-yl)propan-1-ol;tert-butyl 3-(3-hydroxypropyl)azetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropyl)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;methane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(azetidin-3-yl)propan-1-ol;tert-butyl 3-(3-hydroxypropyl)azetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropyl)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;methane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(azetidin-3-yl)propan-1-ol;tert-butyl 3-(3-hydroxypropyl)azetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropyl)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;methane;2,2,2-trifluoroacetic acid is C.C.CC(C)(C)OC(=O)N1CC(CCCO)C1.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC(CCCO)C4)ccc3OCC)nc12.O=C(O)C(F)(F)F.OCCCC1CNC1.
What is the InChIKey of 3-(azetidin-3-yl)propan-1-ol;tert-butyl 3-(3-hydroxypropyl)azetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropyl)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;methane;2,2,2-trifluoroacetic acid?
The InChIKey is JHXPAKPRDDDLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5S.C17H19ClN4O4S.C11H21NO3.C6H13NO.C2HF3O2.2CH4/c1-4-7-18-20-21(27(3)26-18)23(30)25-22(24-20)17-12-16(9-10-19(17)33-5-2)34(31,32)28-13-15(14-28)8-6-11-29;1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2;1-11(2,3)15-10(14)12-7-9(8-12)5-4-6-13;8-3-1-2-6-4-7-5-6;3-2(4,5)1(6)7;;/h9-10,12,15,29H,4-8,11,13-14H2,1-3H3,(H,24,25,30);7-9H,4-6H2,1-3H3,(H,19,20,23);9,13H,4-8H2,1-3H3;6-8H,1-5H2;(H,6,7);2*1H4.
What are the key properties of 3-(azetidin-3-yl)propan-1-ol;tert-butyl 3-(3-hydroxypropyl)azetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropyl)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;methane;2,2,2-trifluoroacetic acid?
3-(azetidin-3-yl)propan-1-ol;tert-butyl 3-(3-hydroxypropyl)azetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropyl)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;methane;2,2,2-trifluoroacetic acid has a molecular weight of 1377.06 g/mol, XLogP of 8.18, 22 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-yl)propan-1-ol;tert-butyl 3-(3-hydroxypropyl)azetidine-1-carboxylate;5-[2-ethoxy-5-[3-(3-hydroxypropyl)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 164966004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).