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

C22H16ClF3N2O3 — CID 122454727

IUPACmethyl 4-[1-(6-chloro-2,3-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)ccc(F)c3F)c3c2CCCC3)c(F)c1
InChIInChI=1S/C22H16ClF3N2O3/c1-31-22(30)11-6-7-12(16(25)10-11)20-13-4-2-3-5-17(13)28(27-20)21(29)18-14(23)8-9-15(24)19(18)26/h6-10H,2-5H2,1H3
InChIKeyAZMJZTYLTMVDKG-UHFFFAOYSA-N
MW448.83 g/mol
LogP4.97
Rot. Bonds3

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

methyl 4-[1-(6-chloro-2,3-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate (PubChem CID 122454727) has the molecular formula C22H16ClF3N2O3 and a molecular weight of 448.83 g/mol. Its IUPAC name is methyl 4-[1-(6-chloro-2,3-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-(6-chloro-2,3-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate
PubChem CID122454727
Molecular FormulaC22H16ClF3N2O3
Molecular Weight448.83 g/mol
Exact Mass448.08
IUPAC Namemethyl 4-[1-(6-chloro-2,3-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)ccc(F)c3F)c3c2CCCC3)c(F)c1
InChIInChI=1S/C22H16ClF3N2O3/c1-31-22(30)11-6-7-12(16(25)10-11)20-13-4-2-3-5-17(13)28(27-20)21(29)18-14(23)8-9-15(24)19(18)26/h6-10H,2-5H2,1H3
InChIKeyAZMJZTYLTMVDKG-UHFFFAOYSA-N
XLogP4.97
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.83
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(6-chloro-2,3-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1-(6-chloro-2,3-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate (CID 122454727) is methyl 4-[1-(6-chloro-2,3-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-(6-chloro-2,3-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1-(6-chloro-2,3-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)ccc(F)c3F)c3c2CCCC3)c(F)c1.
What is the InChIKey of methyl 4-[1-(6-chloro-2,3-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate?
The InChIKey is AZMJZTYLTMVDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O3/c1-31-22(30)11-6-7-12(16(25)10-11)20-13-4-2-3-5-17(13)28(27-20)21(29)18-14(23)8-9-15(24)19(18)26/h6-10H,2-5H2,1H3.
What are the key properties of methyl 4-[1-(6-chloro-2,3-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate?
methyl 4-[1-(6-chloro-2,3-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate has a molecular weight of 448.83 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(6-chloro-2,3-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 122454727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).