ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5,5-difluoro-6,7-dihydro-4H-indazole-3-carboxylate

C24H30F2N4O3 — CID 146597541

IUPACethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5,5-difluoro-6,7-dihydro-4H-indazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)N2CCN(c3cccc(C)c3C)CC2)c2c1CC(F)(F)CC2
InChIInChI=1S/C24H30F2N4O3/c1-4-33-23(32)22-18-14-24(25,26)9-8-20(18)30(27-22)15-21(31)29-12-10-28(11-13-29)19-7-5-6-16(2)17(19)3/h5-7H,4,8-15H2,1-3H3
InChIKeyXFDBDPYNPPAAJB-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.15
Rot. Bonds5

About ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5,5-difluoro-6,7-dihydro-4H-indazole-3-carboxylate

ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5,5-difluoro-6,7-dihydro-4H-indazole-3-carboxylate (PubChem CID 146597541) has the molecular formula C24H30F2N4O3 and a molecular weight of 460.53 g/mol. Its IUPAC name is ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5,5-difluoro-6,7-dihydro-4H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5,5-difluoro-6,7-dihydro-4H-indazole-3-carboxylate
PubChem CID146597541
Molecular FormulaC24H30F2N4O3
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC Nameethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5,5-difluoro-6,7-dihydro-4H-indazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)N2CCN(c3cccc(C)c3C)CC2)c2c1CC(F)(F)CC2
InChIInChI=1S/C24H30F2N4O3/c1-4-33-23(32)22-18-14-24(25,26)9-8-20(18)30(27-22)15-21(31)29-12-10-28(11-13-29)19-7-5-6-16(2)17(19)3/h5-7H,4,8-15H2,1-3H3
InChIKeyXFDBDPYNPPAAJB-UHFFFAOYSA-N
XLogP3.15
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[5,5-difluoro-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-6,7-dihydro-4H-indazol-1-yl]ethanone
CID 166573139
ethyl 1-[2-[4-(3-chloro-4-fluoro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 146597787
2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid
CID 146597722
2-[3-(2,2-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 166572831
2-[3-[(4S)-4-amino-3,3-difluoropiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 166573068
2-[3-[4-(aminomethyl)-4-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 166573034
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone
CID 166572949
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-methylsulfonylpiperazine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 166572849
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-hydroxyazepane-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 166573046
[2-[4-[1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl]carbamic acid
CID 146597847
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-[(3R,4S)-4-hydroxy-3-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 166573117
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone
CID 166573039

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5,5-difluoro-6,7-dihydro-4H-indazole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5,5-difluoro-6,7-dihydro-4H-indazole-3-carboxylate (CID 146597541) is ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5,5-difluoro-6,7-dihydro-4H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5,5-difluoro-6,7-dihydro-4H-indazole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5,5-difluoro-6,7-dihydro-4H-indazole-3-carboxylate is CCOC(=O)c1nn(CC(=O)N2CCN(c3cccc(C)c3C)CC2)c2c1CC(F)(F)CC2.
What is the InChIKey of ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5,5-difluoro-6,7-dihydro-4H-indazole-3-carboxylate?
The InChIKey is XFDBDPYNPPAAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O3/c1-4-33-23(32)22-18-14-24(25,26)9-8-20(18)30(27-22)15-21(31)29-12-10-28(11-13-29)19-7-5-6-16(2)17(19)3/h5-7H,4,8-15H2,1-3H3.
What are the key properties of ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5,5-difluoro-6,7-dihydro-4H-indazole-3-carboxylate?
ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5,5-difluoro-6,7-dihydro-4H-indazole-3-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5,5-difluoro-6,7-dihydro-4H-indazole-3-carboxylate is sourced from PubChem (CID 146597541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).