ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]prop-2-enoate

C20H32N4O4 — CID 163622832

IUPACethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]prop-2-enoate
SMILESCCOC(=O)CN/C=C(/Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OCC
InChIInChI=1S/C20H32N4O4/c1-6-27-18(25)13-21-12-16(19(26)28-7-2)22-17-11-15(14-9-8-10-14)23-24(17)20(3,4)5/h11-12,14,21-22H,6-10,13H2,1-5H3/b16-12+
InChIKeyHPOZHHNTCRUMPE-FOWTUZBSSA-N
MW392.50 g/mol
LogP2.87
Rot. Bonds9

About ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]prop-2-enoate

ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]prop-2-enoate (PubChem CID 163622832) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]prop-2-enoate
PubChem CID163622832
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Nameethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]prop-2-enoate
SMILESCCOC(=O)CN/C=C(/Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OCC
InChIInChI=1S/C20H32N4O4/c1-6-27-18(25)13-21-12-16(19(26)28-7-2)22-17-11-15(14-9-8-10-14)23-24(17)20(3,4)5/h11-12,14,21-22H,6-10,13H2,1-5H3/b16-12+
InChIKeyHPOZHHNTCRUMPE-FOWTUZBSSA-N
XLogP2.87
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]prop-2-enoate (CID 163622832) is ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]prop-2-enoate is CCOC(=O)CN/C=C(/Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]prop-2-enoate?
The InChIKey is HPOZHHNTCRUMPE-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-6-27-18(25)13-21-12-16(19(26)28-7-2)22-17-11-15(14-9-8-10-14)23-24(17)20(3,4)5/h11-12,14,21-22H,6-10,13H2,1-5H3/b16-12+.
What are the key properties of ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]prop-2-enoate?
ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]prop-2-enoate has a molecular weight of 392.50 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]prop-2-enoate is sourced from PubChem (CID 163622832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).