ethane;methyl 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-methyl-4,5,6,7-tetrahydroindazole-6-carboxylate

C23H28ClFN2O3 — CID 145304560

IUPACethane;methyl 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-methyl-4,5,6,7-tetrahydroindazole-6-carboxylate
SMILESCC.COC(=O)C1CCc2c(C)nn(C(=O)c3c(Cl)cccc3C3(F)CCC3)c2C1
InChIInChI=1S/C21H22ClFN2O3.C2H6/c1-12-14-8-7-13(20(27)28-2)11-17(14)25(24-12)19(26)18-15(5-3-6-16(18)22)21(23)9-4-10-21;1-2/h3,5-6,13H,4,7-11H2,1-2H3;1-2H3
InChIKeyDRVFNMYUTIRRSP-UHFFFAOYSA-N
MW434.94 g/mol
LogP5.19
Rot. Bonds3

About ethane;methyl 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-methyl-4,5,6,7-tetrahydroindazole-6-carboxylate

ethane;methyl 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-methyl-4,5,6,7-tetrahydroindazole-6-carboxylate (PubChem CID 145304560) has the molecular formula C23H28ClFN2O3 and a molecular weight of 434.94 g/mol. Its IUPAC name is ethane;methyl 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-methyl-4,5,6,7-tetrahydroindazole-6-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-methyl-4,5,6,7-tetrahydroindazole-6-carboxylate
PubChem CID145304560
Molecular FormulaC23H28ClFN2O3
Molecular Weight434.94 g/mol
Exact Mass434.18
IUPAC Nameethane;methyl 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-methyl-4,5,6,7-tetrahydroindazole-6-carboxylate
SMILESCC.COC(=O)C1CCc2c(C)nn(C(=O)c3c(Cl)cccc3C3(F)CCC3)c2C1
InChIInChI=1S/C21H22ClFN2O3.C2H6/c1-12-14-8-7-13(20(27)28-2)11-17(14)25(24-12)19(26)18-15(5-3-6-16(18)22)21(23)9-4-10-21;1-2/h3,5-6,13H,4,7-11H2,1-2H3;1-2H3
InChIKeyDRVFNMYUTIRRSP-UHFFFAOYSA-N
XLogP5.19
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.94
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;methyl 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-methyl-4,5,6,7-tetrahydroindazole-6-carboxylate with MolForge

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Related Compounds

methyl (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate
CID 122492615
tert-butyl 4-[(6S)-1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-(3-formylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 155337406
tert-butyl 4-[1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 140936881
methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate
CID 122458069
[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]phenyl]-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-1-yl)methanone;ethane
CID 145304527
1-[(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone
CID 134168026
4-[(6R)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxypyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 155803058
4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 155337497
5-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxypyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 129080895
(3S)-1-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
CID 129080656
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohexa-1,4-diene-1-carboxylic acid
CID 145304600
(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid
CID 135362036

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-methyl-4,5,6,7-tetrahydroindazole-6-carboxylate?
The IUPAC name of ethane;methyl 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-methyl-4,5,6,7-tetrahydroindazole-6-carboxylate (CID 145304560) is ethane;methyl 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-methyl-4,5,6,7-tetrahydroindazole-6-carboxylate.
What is the SMILES notation for ethane;methyl 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-methyl-4,5,6,7-tetrahydroindazole-6-carboxylate?
The canonical SMILES for ethane;methyl 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-methyl-4,5,6,7-tetrahydroindazole-6-carboxylate is CC.COC(=O)C1CCc2c(C)nn(C(=O)c3c(Cl)cccc3C3(F)CCC3)c2C1.
What is the InChIKey of ethane;methyl 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-methyl-4,5,6,7-tetrahydroindazole-6-carboxylate?
The InChIKey is DRVFNMYUTIRRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O3.C2H6/c1-12-14-8-7-13(20(27)28-2)11-17(14)25(24-12)19(26)18-15(5-3-6-16(18)22)21(23)9-4-10-21;1-2/h3,5-6,13H,4,7-11H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-methyl-4,5,6,7-tetrahydroindazole-6-carboxylate?
ethane;methyl 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-methyl-4,5,6,7-tetrahydroindazole-6-carboxylate has a molecular weight of 434.94 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-methyl-4,5,6,7-tetrahydroindazole-6-carboxylate is sourced from PubChem (CID 145304560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).