methyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate

C22H17ClF2N2O3 — CID 122491199

IUPACmethyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(F)cc(F)cc3Cl)c3c2CCCC3)cc1
InChIInChI=1S/C22H17ClF2N2O3/c1-30-22(29)13-8-6-12(7-9-13)20-15-4-2-3-5-18(15)27(26-20)21(28)19-16(23)10-14(24)11-17(19)25/h6-11H,2-5H2,1H3
InChIKeyBUJKINWBROXMFQ-UHFFFAOYSA-N
MW430.84 g/mol
LogP4.84
Rot. Bonds3

About methyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate

methyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate (PubChem CID 122491199) has the molecular formula C22H17ClF2N2O3 and a molecular weight of 430.84 g/mol. Its IUPAC name is methyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate
PubChem CID122491199
Molecular FormulaC22H17ClF2N2O3
Molecular Weight430.84 g/mol
Exact Mass430.09
IUPAC Namemethyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(F)cc(F)cc3Cl)c3c2CCCC3)cc1
InChIInChI=1S/C22H17ClF2N2O3/c1-30-22(29)13-8-6-12(7-9-13)20-15-4-2-3-5-18(15)27(26-20)21(28)19-16(23)10-14(24)11-17(19)25/h6-11H,2-5H2,1H3
InChIKeyBUJKINWBROXMFQ-UHFFFAOYSA-N
XLogP4.84
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate?
The IUPAC name of methyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate (CID 122491199) is methyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate is COC(=O)c1ccc(-c2nn(C(=O)c3c(F)cc(F)cc3Cl)c3c2CCCC3)cc1.
What is the InChIKey of methyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate?
The InChIKey is BUJKINWBROXMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N2O3/c1-30-22(29)13-8-6-12(7-9-13)20-15-4-2-3-5-18(15)27(26-20)21(28)19-16(23)10-14(24)11-17(19)25/h6-11H,2-5H2,1H3.
What are the key properties of methyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate?
methyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate has a molecular weight of 430.84 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate is sourced from PubChem (CID 122491199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).