1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]-hydroxymethyl]pyrazol-1-yl]-5-fluorophenyl]-3-[chloro(dimethyl)silyl]-3-methylbutan-1-ol

C23H30Cl2FN5O2Si — CID 174045150

About 1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]-hydroxymethyl]pyrazol-1-yl]-5-fluorophenyl]-3-[chloro(dimethyl)silyl]-3-methylbutan-1-ol

1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]-hydroxymethyl]pyrazol-1-yl]-5-fluorophenyl]-3-[chloro(dimethyl)silyl]-3-methylbutan-1-ol (PubChem CID 174045150) has the molecular formula C23H30Cl2FN5O2Si and a molecular weight of 526.52 g/mol. Its IUPAC name is 1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]-hydroxymethyl]pyrazol-1-yl]-5-fluorophenyl]-3-[chloro(dimethyl)silyl]-3-methylbutan-1-ol.

Molecular Properties

• Compound Name: 1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]-hydroxymethyl]pyrazol-1-yl]-5-fluorophenyl]-3-[chloro(dimethyl)silyl]-3-methylbutan-1-ol
• PubChem CID: 174045150
• Molecular Formula: C23H30Cl2FN5O2Si
• Molecular Weight: 526.52 g/mol
• Exact Mass: 525.15
• IUPAC Name: 1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]-hydroxymethyl]pyrazol-1-yl]-5-fluorophenyl]-3-[chloro(dimethyl)silyl]-3-methylbutan-1-ol
• SMILES: CC(C)(CC(O)c1cc(F)ccc1-n1nc(Cl)cc1C(O)c1cn(CC2CC2)nn1)[Si](C)(C)Cl
• InChI: InChI=1S/C23H30Cl2FN5O2Si/c1-23(2,34(3,4)25)11-20(32)16-9-15(26)7-8-18(16)31-19(10-21(24)28-31)22(33)17-13-30(29-27-17)12-14-5-6-14/h7-10,13-14,20,22,32-33H,5-6,11-12H2,1-4H3
• InChIKey: BKUQJOYYRKLWOG-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 88.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]-hydroxymethyl]pyrazol-1-yl]-5-fluorophenyl]-3-[chloro(dimethyl)silyl]-3-methylbutan-1-ol?

The IUPAC name of 1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]-hydroxymethyl]pyrazol-1-yl]-5-fluorophenyl]-3-[chloro(dimethyl)silyl]-3-methylbutan-1-ol (CID 174045150) is 1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]-hydroxymethyl]pyrazol-1-yl]-5-fluorophenyl]-3-[chloro(dimethyl)silyl]-3-methylbutan-1-ol.

What is the SMILES notation for 1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]-hydroxymethyl]pyrazol-1-yl]-5-fluorophenyl]-3-[chloro(dimethyl)silyl]-3-methylbutan-1-ol?

The canonical SMILES for 1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]-hydroxymethyl]pyrazol-1-yl]-5-fluorophenyl]-3-[chloro(dimethyl)silyl]-3-methylbutan-1-ol is CC(C)(CC(O)c1cc(F)ccc1-n1nc(Cl)cc1C(O)c1cn(CC2CC2)nn1)[Si](C)(C)Cl.

What is the InChIKey of 1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]-hydroxymethyl]pyrazol-1-yl]-5-fluorophenyl]-3-[chloro(dimethyl)silyl]-3-methylbutan-1-ol?

The InChIKey is BKUQJOYYRKLWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2FN5O2Si/c1-23(2,34(3,4)25)11-20(32)16-9-15(26)7-8-18(16)31-19(10-21(24)28-31)22(33)17-13-30(29-27-17)12-14-5-6-14/h7-10,13-14,20,22,32-33H,5-6,11-12H2,1-4H3.

What are the key properties of 1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]-hydroxymethyl]pyrazol-1-yl]-5-fluorophenyl]-3-[chloro(dimethyl)silyl]-3-methylbutan-1-ol?

1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]-hydroxymethyl]pyrazol-1-yl]-5-fluorophenyl]-3-[chloro(dimethyl)silyl]-3-methylbutan-1-ol has a molecular weight of 526.52 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]-hydroxymethyl]pyrazol-1-yl]-5-fluorophenyl]-3-[chloro(dimethyl)silyl]-3-methylbutan-1-ol is sourced from PubChem (CID 174045150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).