ethyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butanoate

C28H29F3N4O5 — CID 142428881

IUPACethyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butanoate
SMILESCCOC(=O)CCCN1CCc2c(c(C(F)(F)F)nn2-c2cccc(C(=O)N(C)c3ccc4c(c3)OCO4)c2)C1
InChIInChI=1S/C28H29F3N4O5/c1-3-38-25(36)8-5-12-34-13-11-22-21(16-34)26(28(29,30)31)32-35(22)20-7-4-6-18(14-20)27(37)33(2)19-9-10-23-24(15-19)40-17-39-23/h4,6-7,9-10,14-15H,3,5,8,11-13,16-17H2,1-2H3
InChIKeyUSRPWPBFYKLAHB-UHFFFAOYSA-N
MW558.56 g/mol
LogP4.60
Rot. Bonds8

About ethyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butanoate

ethyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butanoate (PubChem CID 142428881) has the molecular formula C28H29F3N4O5 and a molecular weight of 558.56 g/mol. Its IUPAC name is ethyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butanoate
PubChem CID142428881
Molecular FormulaC28H29F3N4O5
Molecular Weight558.56 g/mol
Exact Mass558.21
IUPAC Nameethyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butanoate
SMILESCCOC(=O)CCCN1CCc2c(c(C(F)(F)F)nn2-c2cccc(C(=O)N(C)c3ccc4c(c3)OCO4)c2)C1
InChIInChI=1S/C28H29F3N4O5/c1-3-38-25(36)8-5-12-34-13-11-22-21(16-34)26(28(29,30)31)32-35(22)20-7-4-6-18(14-20)27(37)33(2)19-9-10-23-24(15-19)40-17-39-23/h4,6-7,9-10,14-15H,3,5,8,11-13,16-17H2,1-2H3
InChIKeyUSRPWPBFYKLAHB-UHFFFAOYSA-N
XLogP4.60
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 2582461
tert-butyl 4-{4-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-1-(3-methylphenyl)-1H-pyrazol-5-yl}piperidine-1-carboxylate
CID 16023942
tert-butyl 4-{4-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-1-phenyl-1H-pyrazol-5-yl}piperidine-1-carboxylate
CID 16028905
5-Acetyl-1-(1,3-benzodioxol-5-yl)-8-[(methylsulfonyl)amino]-4,5-dihydro-1h-pyrazolo[4,3-c]quinoline-3-carboxamide
CID 21092634
US9598423, Example 74
CID 118061957
US9598423, Example 247
CID 118085426
US9598423, Example 227
CID 118085619
Tert-butyl 4-{4-[(2H-1,3-benzodioxol-5-YL)carbamoyl]-1-(2,4-difluorophenyl)-1H-pyrazol-5-YL}piperidine-1-carboxylate
CID 16024008
Tert-butyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 16024108
Tert-butyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 16024124
CID 142428878
CID 142428878
5-Acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydro-1h-pyrazolo[4,3-c]quinoline-3-carboxamide acetate
CID 10138855

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butanoate?
The IUPAC name of ethyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butanoate (CID 142428881) is ethyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butanoate.
What is the SMILES notation for ethyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butanoate?
The canonical SMILES for ethyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butanoate is CCOC(=O)CCCN1CCc2c(c(C(F)(F)F)nn2-c2cccc(C(=O)N(C)c3ccc4c(c3)OCO4)c2)C1.
What is the InChIKey of ethyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butanoate?
The InChIKey is USRPWPBFYKLAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O5/c1-3-38-25(36)8-5-12-34-13-11-22-21(16-34)26(28(29,30)31)32-35(22)20-7-4-6-18(14-20)27(37)33(2)19-9-10-23-24(15-19)40-17-39-23/h4,6-7,9-10,14-15H,3,5,8,11-13,16-17H2,1-2H3.
What are the key properties of ethyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butanoate?
ethyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butanoate has a molecular weight of 558.56 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butanoate is sourced from PubChem (CID 142428881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).