ethyl 5-(2-amino-5-methoxybenzoyl)-2-(cyclohexanecarbonyl)-3,4-dihydropyrazole-3-carboxylate

C21H27N3O5 — CID 11361613

IUPACethyl 5-(2-amino-5-methoxybenzoyl)-2-(cyclohexanecarbonyl)-3,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1CC(C(=O)c2cc(OC)ccc2N)=NN1C(=O)C1CCCCC1
InChIInChI=1S/C21H27N3O5/c1-3-29-21(27)18-12-17(19(25)15-11-14(28-2)9-10-16(15)22)23-24(18)20(26)13-7-5-4-6-8-13/h9-11,13,18H,3-8,12,22H2,1-2H3
InChIKeyKIHJPWRGFKCGNF-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.56
Rot. Bonds6

About ethyl 5-(2-amino-5-methoxybenzoyl)-2-(cyclohexanecarbonyl)-3,4-dihydropyrazole-3-carboxylate

ethyl 5-(2-amino-5-methoxybenzoyl)-2-(cyclohexanecarbonyl)-3,4-dihydropyrazole-3-carboxylate (PubChem CID 11361613) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl 5-(2-amino-5-methoxybenzoyl)-2-(cyclohexanecarbonyl)-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-amino-5-methoxybenzoyl)-2-(cyclohexanecarbonyl)-3,4-dihydropyrazole-3-carboxylate
PubChem CID11361613
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Nameethyl 5-(2-amino-5-methoxybenzoyl)-2-(cyclohexanecarbonyl)-3,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1CC(C(=O)c2cc(OC)ccc2N)=NN1C(=O)C1CCCCC1
InChIInChI=1S/C21H27N3O5/c1-3-29-21(27)18-12-17(19(25)15-11-14(28-2)9-10-16(15)22)23-24(18)20(26)13-7-5-4-6-8-13/h9-11,13,18H,3-8,12,22H2,1-2H3
InChIKeyKIHJPWRGFKCGNF-UHFFFAOYSA-N
XLogP2.56
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-amino-5-methoxybenzoyl)-2-(cyclohexanecarbonyl)-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-amino-5-methoxybenzoyl)-2-(cyclohexanecarbonyl)-3,4-dihydropyrazole-3-carboxylate (CID 11361613) is ethyl 5-(2-amino-5-methoxybenzoyl)-2-(cyclohexanecarbonyl)-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-amino-5-methoxybenzoyl)-2-(cyclohexanecarbonyl)-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-amino-5-methoxybenzoyl)-2-(cyclohexanecarbonyl)-3,4-dihydropyrazole-3-carboxylate is CCOC(=O)C1CC(C(=O)c2cc(OC)ccc2N)=NN1C(=O)C1CCCCC1.
What is the InChIKey of ethyl 5-(2-amino-5-methoxybenzoyl)-2-(cyclohexanecarbonyl)-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is KIHJPWRGFKCGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-3-29-21(27)18-12-17(19(25)15-11-14(28-2)9-10-16(15)22)23-24(18)20(26)13-7-5-4-6-8-13/h9-11,13,18H,3-8,12,22H2,1-2H3.
What are the key properties of ethyl 5-(2-amino-5-methoxybenzoyl)-2-(cyclohexanecarbonyl)-3,4-dihydropyrazole-3-carboxylate?
ethyl 5-(2-amino-5-methoxybenzoyl)-2-(cyclohexanecarbonyl)-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-amino-5-methoxybenzoyl)-2-(cyclohexanecarbonyl)-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 11361613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).