methyl 3-[1-(4-fluorophenyl)-6-propan-2-ylindazol-5-yl]-2,2-dimethylpropanoate

C22H25FN2O2 — CID 67005600

IUPACmethyl 3-[1-(4-fluorophenyl)-6-propan-2-ylindazol-5-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1cc2cnn(-c3ccc(F)cc3)c2cc1C(C)C
InChIInChI=1S/C22H25FN2O2/c1-14(2)19-11-20-16(10-15(19)12-22(3,4)21(26)27-5)13-24-25(20)18-8-6-17(23)7-9-18/h6-11,13-14H,12H2,1-5H3
InChIKeyRZMYJQGTHAGOGD-UHFFFAOYSA-N
MW368.45 g/mol
LogP5.03
Rot. Bonds5

About methyl 3-[1-(4-fluorophenyl)-6-propan-2-ylindazol-5-yl]-2,2-dimethylpropanoate

methyl 3-[1-(4-fluorophenyl)-6-propan-2-ylindazol-5-yl]-2,2-dimethylpropanoate (PubChem CID 67005600) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is methyl 3-[1-(4-fluorophenyl)-6-propan-2-ylindazol-5-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(4-fluorophenyl)-6-propan-2-ylindazol-5-yl]-2,2-dimethylpropanoate
PubChem CID67005600
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Namemethyl 3-[1-(4-fluorophenyl)-6-propan-2-ylindazol-5-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1cc2cnn(-c3ccc(F)cc3)c2cc1C(C)C
InChIInChI=1S/C22H25FN2O2/c1-14(2)19-11-20-16(10-15(19)12-22(3,4)21(26)27-5)13-24-25(20)18-8-6-17(23)7-9-18/h6-11,13-14H,12H2,1-5H3
InChIKeyRZMYJQGTHAGOGD-UHFFFAOYSA-N
XLogP5.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-fluorophenyl)-6-propan-2-ylindazol-5-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[1-(4-fluorophenyl)-6-propan-2-ylindazol-5-yl]-2,2-dimethylpropanoate (CID 67005600) is methyl 3-[1-(4-fluorophenyl)-6-propan-2-ylindazol-5-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[1-(4-fluorophenyl)-6-propan-2-ylindazol-5-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[1-(4-fluorophenyl)-6-propan-2-ylindazol-5-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1cc2cnn(-c3ccc(F)cc3)c2cc1C(C)C.
What is the InChIKey of methyl 3-[1-(4-fluorophenyl)-6-propan-2-ylindazol-5-yl]-2,2-dimethylpropanoate?
The InChIKey is RZMYJQGTHAGOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-14(2)19-11-20-16(10-15(19)12-22(3,4)21(26)27-5)13-24-25(20)18-8-6-17(23)7-9-18/h6-11,13-14H,12H2,1-5H3.
What are the key properties of methyl 3-[1-(4-fluorophenyl)-6-propan-2-ylindazol-5-yl]-2,2-dimethylpropanoate?
methyl 3-[1-(4-fluorophenyl)-6-propan-2-ylindazol-5-yl]-2,2-dimethylpropanoate has a molecular weight of 368.45 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-fluorophenyl)-6-propan-2-ylindazol-5-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 67005600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).