ethyl 1-[2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate;hydrochloride

C21H27ClN4O3 — CID 119779895

IUPACethyl 1-[2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1ccn(-c2ccccc2NC(=O)CC2CC3CCC(C2)N3)n1.Cl
InChIInChI=1S/C21H26N4O3.ClH/c1-2-28-21(27)18-9-10-25(24-18)19-6-4-3-5-17(19)23-20(26)13-14-11-15-7-8-16(12-14)22-15;/h3-6,9-10,14-16,22H,2,7-8,11-13H2,1H3,(H,23,26);1H
InChIKeyKPSVAEJCLVXJBT-UHFFFAOYSA-N
MW418.93 g/mol
LogP3.33
Rot. Bonds6

About ethyl 1-[2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate;hydrochloride

ethyl 1-[2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate;hydrochloride (PubChem CID 119779895) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is ethyl 1-[2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate;hydrochloride
PubChem CID119779895
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Nameethyl 1-[2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1ccn(-c2ccccc2NC(=O)CC2CC3CCC(C2)N3)n1.Cl
InChIInChI=1S/C21H26N4O3.ClH/c1-2-28-21(27)18-9-10-25(24-18)19-6-4-3-5-17(19)23-20(26)13-14-11-15-7-8-16(12-14)22-15;/h3-6,9-10,14-16,22H,2,7-8,11-13H2,1H3,(H,23,26);1H
InChIKeyKPSVAEJCLVXJBT-UHFFFAOYSA-N
XLogP3.33
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate;hydrochloride with MolForge

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Related Compounds

ethyl 1-[2-[(3-aminocyclopentanecarbonyl)amino]phenyl]pyrazole-3-carboxylate;hydrochloride
CID 119779889
ethyl 1-[2-[4-(methylamino)butanoylamino]phenyl]pyrazole-3-carboxylate;hydrochloride
CID 119779887
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 119901048
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-piperidin-1-ylphenyl)acetamide;dihydrochloride
CID 119828036
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(azepan-1-yl)phenyl]acetamide;dihydrochloride
CID 119842083
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-methylphenyl)acetamide
CID 79607846
2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]benzamide;hydrochloride
CID 119673021
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-iodophenyl)acetamide
CID 79606850
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2,6-dimethyl-3-pyridinyl)acetamide;dihydrochloride
CID 119858239
2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-N-propan-2-ylbenzamide;hydrochloride
CID 119704664
2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-N-ethylbenzamide
CID 119714094
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(1-phenylethoxy)phenyl]acetamide;hydrochloride
CID 119792508

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate;hydrochloride (CID 119779895) is ethyl 1-[2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate;hydrochloride is CCOC(=O)c1ccn(-c2ccccc2NC(=O)CC2CC3CCC(C2)N3)n1.Cl.
What is the InChIKey of ethyl 1-[2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate;hydrochloride?
The InChIKey is KPSVAEJCLVXJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.ClH/c1-2-28-21(27)18-9-10-25(24-18)19-6-4-3-5-17(19)23-20(26)13-14-11-15-7-8-16(12-14)22-15;/h3-6,9-10,14-16,22H,2,7-8,11-13H2,1H3,(H,23,26);1H.
What are the key properties of ethyl 1-[2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate;hydrochloride?
ethyl 1-[2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate;hydrochloride has a molecular weight of 418.93 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate;hydrochloride is sourced from PubChem (CID 119779895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).