ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-formyl-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate

C18H21F2N3O4 — CID 142394843

IUPACethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-formyl-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(C=O)c2C(F)F)c1C
InChIInChI=1S/C18H21F2N3O4/c1-6-26-17(25)14-10(2)16(23(22-14)18(3,4)5)27-12-8-21-7-11(9-24)13(12)15(19)20/h7-9,15H,6H2,1-5H3
InChIKeyCSRVVRGCPJRGAH-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.06
Rot. Bonds6

About ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-formyl-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate

ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-formyl-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate (PubChem CID 142394843) has the molecular formula C18H21F2N3O4 and a molecular weight of 381.38 g/mol. Its IUPAC name is ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-formyl-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-formyl-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
PubChem CID142394843
Molecular FormulaC18H21F2N3O4
Molecular Weight381.38 g/mol
Exact Mass381.15
IUPAC Nameethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-formyl-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(C=O)c2C(F)F)c1C
InChIInChI=1S/C18H21F2N3O4/c1-6-26-17(25)14-10(2)16(23(22-14)18(3,4)5)27-12-8-21-7-11(9-24)13(12)15(19)20/h7-9,15H,6H2,1-5H3
InChIKeyCSRVVRGCPJRGAH-UHFFFAOYSA-N
XLogP4.06
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-formyl-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-formyl-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-formyl-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate (CID 142394843) is ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-formyl-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-formyl-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-formyl-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(C=O)c2C(F)F)c1C.
What is the InChIKey of ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-formyl-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The InChIKey is CSRVVRGCPJRGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O4/c1-6-26-17(25)14-10(2)16(23(22-14)18(3,4)5)27-12-8-21-7-11(9-24)13(12)15(19)20/h7-9,15H,6H2,1-5H3.
What are the key properties of ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-formyl-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-formyl-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate has a molecular weight of 381.38 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-formyl-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 142394843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).