ethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate

C21H26N4O6 — CID 55753448

IUPACethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCC(=O)NCC1CCCCC1
InChIInChI=1S/C21H26N4O6/c1-2-30-21(27)20-18(31-14-19(26)22-12-15-6-4-3-5-7-15)13-24(23-20)16-8-10-17(11-9-16)25(28)29/h8-11,13,15H,2-7,12,14H2,1H3,(H,22,26)
InChIKeyLKPCMBIJOAUNHP-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.03
Rot. Bonds9

About ethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate

ethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate (PubChem CID 55753448) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is ethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
PubChem CID55753448
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Nameethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCC(=O)NCC1CCCCC1
InChIInChI=1S/C21H26N4O6/c1-2-30-21(27)20-18(31-14-19(26)22-12-15-6-4-3-5-7-15)13-24(23-20)16-8-10-17(11-9-16)25(28)29/h8-11,13,15H,2-7,12,14H2,1H3,(H,22,26)
InChIKeyLKPCMBIJOAUNHP-UHFFFAOYSA-N
XLogP3.03
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(propan-2-ylamino)ethoxy]pyrazole-3-carboxylate
CID 55697793
ethyl 4-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 46484268
ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 60560429
ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 56520701
ethyl 4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753298
ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750602
ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate
CID 46484270
ethyl 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753328
ethyl 4-[2-(N-ethyl-2-methylanilino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 46457928
ethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate
CID 55753619
ethyl 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55753678
ethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 46457820

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate (CID 55753448) is ethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCC(=O)NCC1CCCCC1.
What is the InChIKey of ethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The InChIKey is LKPCMBIJOAUNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-2-30-21(27)20-18(31-14-19(26)22-12-15-6-4-3-5-7-15)13-24(23-20)16-8-10-17(11-9-16)25(28)29/h8-11,13,15H,2-7,12,14H2,1H3,(H,22,26).
What are the key properties of ethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate?
ethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 55753448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).