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

C56H62Cl2F2N8O5 — CID 160501701

IUPAC4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]carbamate
SMILESCC(C)(C)c1cc(CCC(=O)Cc2ccc(N3CC(O)C3)c(F)c2)n(-c2cccc(Cl)c2)n1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.O=C(Nc1ccc(N2CC(O)C2)c(F)c1)Oc1ccccc1
InChIInChI=1S/C26H29ClFN3O2.C16H15FN2O3.C14H18ClN3/c1-26(2,3)25-14-20(31(29-25)19-6-4-5-18(27)13-19)8-9-21(32)11-17-7-10-24(23(28)12-17)30-15-22(33)16-30;17-14-8-11(6-7-15(14)19-9-12(20)10-19)18-16(21)22-13-4-2-1-3-5-13;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11/h4-7,10,12-14,22,33H,8-9,11,15-16H2,1-3H3;1-8,12,20H,9-10H2,(H,18,21);4-8H,9,16H2,1-3H3
InChIKeyQRWFERMYCDESFL-UHFFFAOYSA-N
MW1036.06 g/mol
LogP10.79
Rot. Bonds12

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

4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]carbamate (PubChem CID 160501701) has the molecular formula C56H62Cl2F2N8O5 and a molecular weight of 1036.06 g/mol. Its IUPAC name is 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]carbamate.

Molecular Properties

Compound Name4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]carbamate
PubChem CID160501701
Molecular FormulaC56H62Cl2F2N8O5
Molecular Weight1036.06 g/mol
Exact Mass1034.42
IUPAC Name4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]carbamate
SMILESCC(C)(C)c1cc(CCC(=O)Cc2ccc(N3CC(O)C3)c(F)c2)n(-c2cccc(Cl)c2)n1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.O=C(Nc1ccc(N2CC(O)C2)c(F)c1)Oc1ccccc1
InChIInChI=1S/C26H29ClFN3O2.C16H15FN2O3.C14H18ClN3/c1-26(2,3)25-14-20(31(29-25)19-6-4-5-18(27)13-19)8-9-21(32)11-17-7-10-24(23(28)12-17)30-15-22(33)16-30;17-14-8-11(6-7-15(14)19-9-12(20)10-19)18-16(21)22-13-4-2-1-3-5-13;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11/h4-7,10,12-14,22,33H,8-9,11,15-16H2,1-3H3;1-8,12,20H,9-10H2,(H,18,21);4-8H,9,16H2,1-3H3
InChIKeyQRWFERMYCDESFL-UHFFFAOYSA-N
XLogP10.79
TPSA164.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.06
LogP ≤ 510.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]carbamate?
The IUPAC name of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]carbamate (CID 160501701) is 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]carbamate.
What is the SMILES notation for 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]carbamate?
The canonical SMILES for 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]carbamate is CC(C)(C)c1cc(CCC(=O)Cc2ccc(N3CC(O)C3)c(F)c2)n(-c2cccc(Cl)c2)n1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.O=C(Nc1ccc(N2CC(O)C2)c(F)c1)Oc1ccccc1.
What is the InChIKey of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]carbamate?
The InChIKey is QRWFERMYCDESFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN3O2.C16H15FN2O3.C14H18ClN3/c1-26(2,3)25-14-20(31(29-25)19-6-4-5-18(27)13-19)8-9-21(32)11-17-7-10-24(23(28)12-17)30-15-22(33)16-30;17-14-8-11(6-7-15(14)19-9-12(20)10-19)18-16(21)22-13-4-2-1-3-5-13;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11/h4-7,10,12-14,22,33H,8-9,11,15-16H2,1-3H3;1-8,12,20H,9-10H2,(H,18,21);4-8H,9,16H2,1-3H3.
What are the key properties of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]carbamate?
4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]carbamate has a molecular weight of 1036.06 g/mol, XLogP of 10.79, 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-hydroxyazetidin-1-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]carbamate is sourced from PubChem (CID 160501701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).