4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride

C56H63Cl3N6O7 — CID 161363053

IUPAC4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride
SMILESCC(C)(C)c1cc(CCC(=O)Cc2ccc(C3(O)COC3)cc2)n(-c2cccc(Cl)c2)n1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.Cl.O=C(Nc1ccc(C2(O)COC2)cc1)Oc1ccccc1
InChIInChI=1S/C26H29ClN2O3.C16H15NO4.C14H18ClN3.ClH/c1-25(2,3)24-15-22(29(28-24)21-6-4-5-20(27)14-21)11-12-23(30)13-18-7-9-19(10-8-18)26(31)16-32-17-26;18-15(21-14-4-2-1-3-5-14)17-13-8-6-12(7-9-13)16(19)10-20-11-16;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11;/h4-10,14-15,31H,11-13,16-17H2,1-3H3;1-9,19H,10-11H2,(H,17,18);4-8H,9,16H2,1-3H3;1H
InChIKeyXDLWCSTXOBZHIH-UHFFFAOYSA-N
MW1038.51 g/mol
LogP11.00
Rot. Bonds12

About 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride

4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride (PubChem CID 161363053) has the molecular formula C56H63Cl3N6O7 and a molecular weight of 1038.51 g/mol. Its IUPAC name is 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride.

Molecular Properties

Compound Name4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride
PubChem CID161363053
Molecular FormulaC56H63Cl3N6O7
Molecular Weight1038.51 g/mol
Exact Mass1036.38
IUPAC Name4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride
SMILESCC(C)(C)c1cc(CCC(=O)Cc2ccc(C3(O)COC3)cc2)n(-c2cccc(Cl)c2)n1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.Cl.O=C(Nc1ccc(C2(O)COC2)cc1)Oc1ccccc1
InChIInChI=1S/C26H29ClN2O3.C16H15NO4.C14H18ClN3.ClH/c1-25(2,3)24-15-22(29(28-24)21-6-4-5-20(27)14-21)11-12-23(30)13-18-7-9-19(10-8-18)26(31)16-32-17-26;18-15(21-14-4-2-1-3-5-14)17-13-8-6-12(7-9-13)16(19)10-20-11-16;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11;/h4-10,14-15,31H,11-13,16-17H2,1-3H3;1-9,19H,10-11H2,(H,17,18);4-8H,9,16H2,1-3H3;1H
InChIKeyXDLWCSTXOBZHIH-UHFFFAOYSA-N
XLogP11.00
TPSA175.98 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.51
LogP ≤ 511.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride?
The IUPAC name of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride (CID 161363053) is 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride.
What is the SMILES notation for 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride?
The canonical SMILES for 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride is CC(C)(C)c1cc(CCC(=O)Cc2ccc(C3(O)COC3)cc2)n(-c2cccc(Cl)c2)n1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.Cl.O=C(Nc1ccc(C2(O)COC2)cc1)Oc1ccccc1.
What is the InChIKey of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride?
The InChIKey is XDLWCSTXOBZHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O3.C16H15NO4.C14H18ClN3.ClH/c1-25(2,3)24-15-22(29(28-24)21-6-4-5-20(27)14-21)11-12-23(30)13-18-7-9-19(10-8-18)26(31)16-32-17-26;18-15(21-14-4-2-1-3-5-14)17-13-8-6-12(7-9-13)16(19)10-20-11-16;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11;/h4-10,14-15,31H,11-13,16-17H2,1-3H3;1-9,19H,10-11H2,(H,17,18);4-8H,9,16H2,1-3H3;1H.
What are the key properties of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride?
4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride has a molecular weight of 1038.51 g/mol, XLogP of 11.00, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride is sourced from PubChem (CID 161363053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).