methyl 4-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoate

C23H20ClFN2O3 — CID 122454588

IUPACmethyl 4-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2n[nH]c3c2C(C(=O)c2c(C)cccc2Cl)CCC3)c(F)c1
InChIInChI=1S/C23H20ClFN2O3/c1-12-5-3-7-16(24)19(12)22(28)15-6-4-8-18-20(15)21(27-26-18)14-10-9-13(11-17(14)25)23(29)30-2/h3,5,7,9-11,15H,4,6,8H2,1-2H3,(H,26,27)
InChIKeyBUBBWEJSUZUDKA-UHFFFAOYSA-N
MW426.88 g/mol
LogP5.27
Rot. Bonds4

About methyl 4-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoate

methyl 4-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoate (PubChem CID 122454588) has the molecular formula C23H20ClFN2O3 and a molecular weight of 426.88 g/mol. Its IUPAC name is methyl 4-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoate
PubChem CID122454588
Molecular FormulaC23H20ClFN2O3
Molecular Weight426.88 g/mol
Exact Mass426.11
IUPAC Namemethyl 4-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2n[nH]c3c2C(C(=O)c2c(C)cccc2Cl)CCC3)c(F)c1
InChIInChI=1S/C23H20ClFN2O3/c1-12-5-3-7-16(24)19(12)22(28)15-6-4-8-18-20(15)21(27-26-18)14-10-9-13(11-17(14)25)23(29)30-2/h3,5,7,9-11,15H,4,6,8H2,1-2H3,(H,26,27)
InChIKeyBUBBWEJSUZUDKA-UHFFFAOYSA-N
XLogP5.27
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.88
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoate with MolForge

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Related Compounds

4-[4-[2,6-bis(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoic acid
CID 122454816
methyl 3-fluoro-4-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)benzoate
CID 122458046
4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-2-fluorobenzoic acid
CID 122454759
2-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1,2,3,6-tetrahydropyridine-4-carboxylic acid
CID 122454465
methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate
CID 122458069
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 90038371
methyl 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 118259248
methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
CID 118285943
methyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate
CID 122458000
methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate
CID 75488399
methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate
CID 122492997
methyl 4-[1-(2-chloro-6-prop-1-enylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 123353151

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoate (CID 122454588) is methyl 4-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2n[nH]c3c2C(C(=O)c2c(C)cccc2Cl)CCC3)c(F)c1.
What is the InChIKey of methyl 4-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoate?
The InChIKey is BUBBWEJSUZUDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O3/c1-12-5-3-7-16(24)19(12)22(28)15-6-4-8-18-20(15)21(27-26-18)14-10-9-13(11-17(14)25)23(29)30-2/h3,5,7,9-11,15H,4,6,8H2,1-2H3,(H,26,27).
What are the key properties of methyl 4-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoate?
methyl 4-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoate has a molecular weight of 426.88 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 122454588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).