ethyl 4-[[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]piperidine-1-carboxylate

C22H27BrN4O3 — CID 55789318

IUPACethyl 4-[[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2nn(-c3cccc(Br)c3)c3c2CCCC3)CC1
InChIInChI=1S/C22H27BrN4O3/c1-2-30-22(29)26-12-10-16(11-13-26)24-21(28)20-18-8-3-4-9-19(18)27(25-20)17-7-5-6-15(23)14-17/h5-7,14,16H,2-4,8-13H2,1H3,(H,24,28)
InChIKeyXBXVPPBLIPKQBS-UHFFFAOYSA-N
MW475.39 g/mol
LogP3.86
Rot. Bonds4

About ethyl 4-[[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 55789318) has the molecular formula C22H27BrN4O3 and a molecular weight of 475.39 g/mol. Its IUPAC name is ethyl 4-[[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID55789318
Molecular FormulaC22H27BrN4O3
Molecular Weight475.39 g/mol
Exact Mass474.13
IUPAC Nameethyl 4-[[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2nn(-c3cccc(Br)c3)c3c2CCCC3)CC1
InChIInChI=1S/C22H27BrN4O3/c1-2-30-22(29)26-12-10-16(11-13-26)24-21(28)20-18-8-3-4-9-19(18)27(25-20)17-7-5-6-15(23)14-17/h5-7,14,16H,2-4,8-13H2,1H3,(H,24,28)
InChIKeyXBXVPPBLIPKQBS-UHFFFAOYSA-N
XLogP3.86
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]piperidine-1-carboxylate
CID 86841540
1-(3-bromophenyl)-N-(oxan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 56559244
[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46681221
1-(3-bromophenyl)-N-piperidin-3-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119429284
1-(3-bromophenyl)-N-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 78886335
N-(3-aminopropyl)-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119409052
1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119504417
N-(2-amino-2-methylpropyl)-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119630738
ethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]piperidine-1-carboxylate
CID 46636610
N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 120508126
1-(3-bromophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 47047806
ethyl 4-[[5-methyl-1-(3-methylphenyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate
CID 110372841

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]piperidine-1-carboxylate (CID 55789318) is ethyl 4-[[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2nn(-c3cccc(Br)c3)c3c2CCCC3)CC1.
What is the InChIKey of ethyl 4-[[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is XBXVPPBLIPKQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O3/c1-2-30-22(29)26-12-10-16(11-13-26)24-21(28)20-18-8-3-4-9-19(18)27(25-20)17-7-5-6-15(23)14-17/h5-7,14,16H,2-4,8-13H2,1H3,(H,24,28).
What are the key properties of ethyl 4-[[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 475.39 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 55789318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).