ethyl 6-[[3-[methoxy-(2-methylphenyl)carbamoyl]pyrazole-1-carbonyl]amino]hexanoate

C21H28N4O5 — CID 87924730

IUPACethyl 6-[[3-[methoxy-(2-methylphenyl)carbamoyl]pyrazole-1-carbonyl]amino]hexanoate
SMILESCCOC(=O)CCCCCNC(=O)n1ccc(C(=O)N(OC)c2ccccc2C)n1
InChIInChI=1S/C21H28N4O5/c1-4-30-19(26)12-6-5-9-14-22-21(28)24-15-13-17(23-24)20(27)25(29-3)18-11-8-7-10-16(18)2/h7-8,10-11,13,15H,4-6,9,12,14H2,1-3H3,(H,22,28)
InChIKeyRGECYSDMHOUFSC-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.08
Rot. Bonds10

About ethyl 6-[[3-[methoxy-(2-methylphenyl)carbamoyl]pyrazole-1-carbonyl]amino]hexanoate

ethyl 6-[[3-[methoxy-(2-methylphenyl)carbamoyl]pyrazole-1-carbonyl]amino]hexanoate (PubChem CID 87924730) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is ethyl 6-[[3-[methoxy-(2-methylphenyl)carbamoyl]pyrazole-1-carbonyl]amino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[[3-[methoxy-(2-methylphenyl)carbamoyl]pyrazole-1-carbonyl]amino]hexanoate
PubChem CID87924730
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Nameethyl 6-[[3-[methoxy-(2-methylphenyl)carbamoyl]pyrazole-1-carbonyl]amino]hexanoate
SMILESCCOC(=O)CCCCCNC(=O)n1ccc(C(=O)N(OC)c2ccccc2C)n1
InChIInChI=1S/C21H28N4O5/c1-4-30-19(26)12-6-5-9-14-22-21(28)24-15-13-17(23-24)20(27)25(29-3)18-11-8-7-10-16(18)2/h7-8,10-11,13,15H,4-6,9,12,14H2,1-3H3,(H,22,28)
InChIKeyRGECYSDMHOUFSC-UHFFFAOYSA-N
XLogP3.08
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[[3-[bromo-[4-(trifluoromethoxy)phenyl]carbamoyl]pyrazole-1-carbonyl]amino]hexanoate
CID 87924732
ethyl 6-[(2-phenylacetyl)amino]hexanoate
CID 46844441
ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
CID 3344425
methyl 4-(N-ethyl-2-methylanilino)butanoate
CID 43377722
ethyl 6-[[4-(2-methylsulfanylphenyl)piperazine-1-carbonyl]amino]hexanoate
CID 3719162
1-(2-methoxyethyl)-3-[6-[[2-methoxyethyl-(2-methylphenyl)carbamoyl]amino]hexyl]-1-(2-methylphenyl)urea
CID 3841636
ethyl 5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 157220460
ethyl 16-(2-phenylethylcarbamoylamino)hexadec-6-enoate
CID 123960466
ethyl 6-[(4-hydroxybenzoyl)amino]hexanoate
CID 23657410
ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate
CID 110954738
N-methoxy-N-(2-methylphenyl)acetamide
CID 14936359
ethyl 7-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate
CID 111851334

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[3-[methoxy-(2-methylphenyl)carbamoyl]pyrazole-1-carbonyl]amino]hexanoate?
The IUPAC name of ethyl 6-[[3-[methoxy-(2-methylphenyl)carbamoyl]pyrazole-1-carbonyl]amino]hexanoate (CID 87924730) is ethyl 6-[[3-[methoxy-(2-methylphenyl)carbamoyl]pyrazole-1-carbonyl]amino]hexanoate.
What is the SMILES notation for ethyl 6-[[3-[methoxy-(2-methylphenyl)carbamoyl]pyrazole-1-carbonyl]amino]hexanoate?
The canonical SMILES for ethyl 6-[[3-[methoxy-(2-methylphenyl)carbamoyl]pyrazole-1-carbonyl]amino]hexanoate is CCOC(=O)CCCCCNC(=O)n1ccc(C(=O)N(OC)c2ccccc2C)n1.
What is the InChIKey of ethyl 6-[[3-[methoxy-(2-methylphenyl)carbamoyl]pyrazole-1-carbonyl]amino]hexanoate?
The InChIKey is RGECYSDMHOUFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-4-30-19(26)12-6-5-9-14-22-21(28)24-15-13-17(23-24)20(27)25(29-3)18-11-8-7-10-16(18)2/h7-8,10-11,13,15H,4-6,9,12,14H2,1-3H3,(H,22,28).
What are the key properties of ethyl 6-[[3-[methoxy-(2-methylphenyl)carbamoyl]pyrazole-1-carbonyl]amino]hexanoate?
ethyl 6-[[3-[methoxy-(2-methylphenyl)carbamoyl]pyrazole-1-carbonyl]amino]hexanoate has a molecular weight of 416.48 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[3-[methoxy-(2-methylphenyl)carbamoyl]pyrazole-1-carbonyl]amino]hexanoate is sourced from PubChem (CID 87924730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).