ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylate

C23H27N3O3 — CID 71567764

IUPACethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccn2)c1C(C)(C)CCOCc1ccccc1
InChIInChI=1S/C23H27N3O3/c1-4-29-22(27)19-16-25-26(20-12-8-9-14-24-20)21(19)23(2,3)13-15-28-17-18-10-6-5-7-11-18/h5-12,14,16H,4,13,15,17H2,1-3H3
InChIKeyYKQMHJPBMRXGKE-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.33
Rot. Bonds9

About ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylate

ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 71567764) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID71567764
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Nameethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccn2)c1C(C)(C)CCOCc1ccccc1
InChIInChI=1S/C23H27N3O3/c1-4-29-22(27)19-16-25-26(20-12-8-9-14-24-20)21(19)23(2,3)13-15-28-17-18-10-6-5-7-11-18/h5-12,14,16H,4,13,15,17H2,1-3H3
InChIKeyYKQMHJPBMRXGKE-UHFFFAOYSA-N
XLogP4.33
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-phenylpyrazole-4-carboxylate
CID 71567630
ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate
CID 71568268
ethyl 2-[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]benzoate
CID 15944198
ethyl 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)pyrazole-4-carboxylate
CID 70030924
(4-benzylsulfanylphenyl)methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 166336013
[4-(phenylcarbamoyl)phenyl]methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55629616
[2-(N-methylanilino)-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55629523
ethyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-2-phenylacetate
CID 108805316
ethyl 5-[(5-tert-butyl-2-hydroxyphenyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
CID 135983869
ethyl 2-[benzyl-(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]acetate
CID 86852495
benzyl 2-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]acetate
CID 43069999
ethyl 5-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-1-pyridin-2-ylpyrazole-4-carboxylate
CID 118757053

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylate (CID 71567764) is ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccn2)c1C(C)(C)CCOCc1ccccc1.
What is the InChIKey of ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is YKQMHJPBMRXGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-4-29-22(27)19-16-25-26(20-12-8-9-14-24-20)21(19)23(2,3)13-15-28-17-18-10-6-5-7-11-18/h5-12,14,16H,4,13,15,17H2,1-3H3.
What are the key properties of ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylate?
ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 393.49 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 71567764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).