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

C56H66Cl2N6O9 — CID 169424090

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

[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate (PubChem CID 169424090) has the molecular formula C56H66Cl2N6O9 and a molecular weight of 1038.08 g/mol. Its IUPAC name is [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate.

Molecular Properties

• Compound Name: [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate
• PubChem CID: 169424090
• Molecular Formula: C56H66Cl2N6O9
• Molecular Weight: 1038.08 g/mol
• Exact Mass: 1036.43
• IUPAC Name: [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate
• SMILES: CC(C)(C)c1cc(CCC(=O)Cc2ccc(C(O)(CO)CO)cc2)n(-c2cccc(Cl)c2)n1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.O=C(Nc1ccc(C(O)(CO)CO)cc1)Oc1ccccc1
• InChI: InChI=1S/C26H31ClN2O4.C16H17NO5.C14H18ClN3/c1-25(2,3)24-15-22(29(28-24)21-6-4-5-20(27)14-21)11-12-23(32)13-18-7-9-19(10-8-18)26(33,16-30)17-31;18-10-16(21,11-19)12-6-8-13(9-7-12)17-15(20)22-14-4-2-1-3-5-14;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11/h4-10,14-15,30-31,33H,11-13,16-17H2,1-3H3;1-9,18-19,21H,10-11H2,(H,17,20);4-8H,9,16H2,1-3H3
• InChIKey: BKJPUPMBSOQKMP-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 238.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1038.08
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate (CID 169424090) is [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate.

What is the SMILES notation for [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate?

The canonical SMILES for [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate is CC(C)(C)c1cc(CCC(=O)Cc2ccc(C(O)(CO)CO)cc2)n(-c2cccc(Cl)c2)n1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.O=C(Nc1ccc(C(O)(CO)CO)cc1)Oc1ccccc1.

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

The InChIKey is BKJPUPMBSOQKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O4.C16H17NO5.C14H18ClN3/c1-25(2,3)24-15-22(29(28-24)21-6-4-5-20(27)14-21)11-12-23(32)13-18-7-9-19(10-8-18)26(33,16-30)17-31;18-10-16(21,11-19)12-6-8-13(9-7-12)17-15(20)22-14-4-2-1-3-5-14;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11/h4-10,14-15,30-31,33H,11-13,16-17H2,1-3H3;1-9,18-19,21H,10-11H2,(H,17,20);4-8H,9,16H2,1-3H3.

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

[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate has a molecular weight of 1038.08 g/mol, XLogP of 8.49, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate is sourced from PubChem (CID 169424090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).