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

C56H61Cl3F2N6O7 — CID 158339330

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

4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride (PubChem CID 158339330) has the molecular formula C56H61Cl3F2N6O7 and a molecular weight of 1074.49 g/mol. Its IUPAC name is 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride
• PubChem CID: 158339330
• Molecular Formula: C56H61Cl3F2N6O7
• Molecular Weight: 1074.49 g/mol
• Exact Mass: 1072.36
• IUPAC Name: 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride
• SMILES: CC(C)(C)c1cc(CCC(=O)Cc2ccc(C3(O)COC3)c(F)c2)n(-c2cccc(Cl)c2)n1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.Cl.O=C(Nc1ccc(C2(O)COC2)c(F)c1)Oc1ccccc1
• InChI: InChI=1S/C26H28ClFN2O3.C16H14FNO4.C14H18ClN3.ClH/c1-25(2,3)24-14-20(30(29-24)19-6-4-5-18(27)13-19)8-9-21(31)11-17-7-10-22(23(28)12-17)26(32)15-33-16-26;17-14-8-11(6-7-13(14)16(20)9-21-10-16)18-15(19)22-12-4-2-1-3-5-12;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11;/h4-7,10,12-14,32H,8-9,11,15-16H2,1-3H3;1-8,20H,9-10H2,(H,18,19);4-8H,9,16H2,1-3H3;1H
• InChIKey: OJYDTKLQIBZHDO-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 175.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.49
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride?

The IUPAC name of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride (CID 158339330) is 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-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-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride?

The canonical SMILES for 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride is CC(C)(C)c1cc(CCC(=O)Cc2ccc(C3(O)COC3)c(F)c2)n(-c2cccc(Cl)c2)n1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.Cl.O=C(Nc1ccc(C2(O)COC2)c(F)c1)Oc1ccccc1.

What is the InChIKey of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride?

The InChIKey is OJYDTKLQIBZHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O3.C16H14FNO4.C14H18ClN3.ClH/c1-25(2,3)24-14-20(30(29-24)19-6-4-5-18(27)13-19)8-9-21(31)11-17-7-10-22(23(28)12-17)26(32)15-33-16-26;17-14-8-11(6-7-13(14)16(20)9-21-10-16)18-15(19)22-12-4-2-1-3-5-12;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11;/h4-7,10,12-14,32H,8-9,11,15-16H2,1-3H3;1-8,20H,9-10H2,(H,18,19);4-8H,9,16H2,1-3H3;1H.

What are the key properties of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride?

4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride has a molecular weight of 1074.49 g/mol, XLogP of 11.28, 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-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride is sourced from PubChem (CID 158339330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).