3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazole-4-carboxylic acid

C19H31N3O6 — CID 153467188

IUPAC3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazole-4-carboxylic acid
SMILESCCOCCOc1nn(C2CCC(NC(=O)OC(C)(C)C)CC2)cc1C(=O)O
InChIInChI=1S/C19H31N3O6/c1-5-26-10-11-27-16-15(17(23)24)12-22(21-16)14-8-6-13(7-9-14)20-18(25)28-19(2,3)4/h12-14H,5-11H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyMYFONPGFUCVJCX-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.01
Rot. Bonds8

About 3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazole-4-carboxylic acid

3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazole-4-carboxylic acid (PubChem CID 153467188) has the molecular formula C19H31N3O6 and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazole-4-carboxylic acid
PubChem CID153467188
Molecular FormulaC19H31N3O6
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC Name3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazole-4-carboxylic acid
SMILESCCOCCOc1nn(C2CCC(NC(=O)OC(C)(C)C)CC2)cc1C(=O)O
InChIInChI=1S/C19H31N3O6/c1-5-26-10-11-27-16-15(17(23)24)12-22(21-16)14-8-6-13(7-9-14)20-18(25)28-19(2,3)4/h12-14H,5-11H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyMYFONPGFUCVJCX-UHFFFAOYSA-N
XLogP3.01
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazol-4-yl]carbamate
CID 146445866
tert-butyl N-[4-(4-aminopyrazol-1-yl)cyclohexyl]carbamate;ethane
CID 144695482
tert-butyl N-(1-cyclopropylazocan-5-yl)carbamate
CID 166867024
tert-butyl N-[1-(4-ethoxycyclohexyl)piperidin-4-yl]carbamate
CID 159168644
tert-butyl N-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]piperidin-4-yl]carbamate
CID 156865630
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]azanium
CID 7021549
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoic acid
CID 169159895
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
tert-butyl N-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxymethyl]cyclohexyl]carbamate
CID 170442416
tert-butyl N-[4-(4-hydroxy-2-oxo-1,3-thiazol-3-yl)cyclohexyl]carbamate
CID 123978538
tert-butyl N-[4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]cyclohexyl]carbamate
CID 103741068
tert-butyl N-[4-[2-(1-methylimidazol-2-yl)ethylamino]cyclohexyl]carbamate
CID 103715474

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazole-4-carboxylic acid (CID 153467188) is 3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazole-4-carboxylic acid is CCOCCOc1nn(C2CCC(NC(=O)OC(C)(C)C)CC2)cc1C(=O)O.
What is the InChIKey of 3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazole-4-carboxylic acid?
The InChIKey is MYFONPGFUCVJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O6/c1-5-26-10-11-27-16-15(17(23)24)12-22(21-16)14-8-6-13(7-9-14)20-18(25)28-19(2,3)4/h12-14H,5-11H2,1-4H3,(H,20,25)(H,23,24).
What are the key properties of 3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazole-4-carboxylic acid?
3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazole-4-carboxylic acid has a molecular weight of 397.47 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 153467188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).