ethyl 1-cyclohexyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazole-5-carboxylate

C23H39N3O4 — CID 143116684

IUPACethyl 1-cyclohexyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(CCCC(CC)NC(=O)OC(C)(C)C)nn1C1CCCCC1
InChIInChI=1S/C23H39N3O4/c1-6-17(24-22(28)30-23(3,4)5)12-11-13-18-16-20(21(27)29-7-2)26(25-18)19-14-9-8-10-15-19/h16-17,19H,6-15H2,1-5H3,(H,24,28)
InChIKeyQFMHCZSVVSVBTM-UHFFFAOYSA-N
MW421.58 g/mol
LogP5.19
Rot. Bonds9

About ethyl 1-cyclohexyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazole-5-carboxylate

ethyl 1-cyclohexyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazole-5-carboxylate (PubChem CID 143116684) has the molecular formula C23H39N3O4 and a molecular weight of 421.58 g/mol. Its IUPAC name is ethyl 1-cyclohexyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclohexyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazole-5-carboxylate
PubChem CID143116684
Molecular FormulaC23H39N3O4
Molecular Weight421.58 g/mol
Exact Mass421.29
IUPAC Nameethyl 1-cyclohexyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(CCCC(CC)NC(=O)OC(C)(C)C)nn1C1CCCCC1
InChIInChI=1S/C23H39N3O4/c1-6-17(24-22(28)30-23(3,4)5)12-11-13-18-16-20(21(27)29-7-2)26(25-18)19-14-9-8-10-15-19/h16-17,19H,6-15H2,1-5H3,(H,24,28)
InChIKeyQFMHCZSVVSVBTM-UHFFFAOYSA-N
XLogP5.19
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propylpyrazole-5-carboxylate
CID 52921549
3-(2-((tert-Butoxycarbonyl)amino)ethyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 177794335
1H-Pyrazole-5-carboxylic acid, 1-methyl-3-propyl-, ethyl ester
CID 10176532
Ethyl 3-(3-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate
CID 118061645
ethyl 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carboxylate
CID 156705863
ethyl 3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carboxylate
CID 156705870
methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 156847165
ethyl 3-(4-fluorophenyl)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate
CID 166068453
ethyl 3-(1,1-difluoroethyl)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate
CID 168241852
Ethyl 3-(1,1-difluoroethyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate
CID 170160349
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(1,5-dimethylpyrazol-3-yl)methoxycarbonylamino]acetate
CID 171790769
Ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 174296750

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclohexyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-cyclohexyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazole-5-carboxylate (CID 143116684) is ethyl 1-cyclohexyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-cyclohexyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-cyclohexyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(CCCC(CC)NC(=O)OC(C)(C)C)nn1C1CCCCC1.
What is the InChIKey of ethyl 1-cyclohexyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazole-5-carboxylate?
The InChIKey is QFMHCZSVVSVBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O4/c1-6-17(24-22(28)30-23(3,4)5)12-11-13-18-16-20(21(27)29-7-2)26(25-18)19-14-9-8-10-15-19/h16-17,19H,6-15H2,1-5H3,(H,24,28).
What are the key properties of ethyl 1-cyclohexyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazole-5-carboxylate?
ethyl 1-cyclohexyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazole-5-carboxylate has a molecular weight of 421.58 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclohexyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazole-5-carboxylate is sourced from PubChem (CID 143116684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).