ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenyl-3,4-dihydropyrazole-4-carboxylate

C22H31N3O6 — CID 71132864

IUPACethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenyl-3,4-dihydropyrazole-4-carboxylate
SMILESCCOC(=O)C1CN(c2ccccc2)N=C1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H31N3O6/c1-8-29-18(26)16-14-24(15-12-10-9-11-13-15)23-17(16)25(19(27)30-21(2,3)4)20(28)31-22(5,6)7/h9-13,16H,8,14H2,1-7H3
InChIKeyZXWJLWVBDPAHNW-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.17
Rot. Bonds3

About ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenyl-3,4-dihydropyrazole-4-carboxylate

ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenyl-3,4-dihydropyrazole-4-carboxylate (PubChem CID 71132864) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenyl-3,4-dihydropyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenyl-3,4-dihydropyrazole-4-carboxylate
PubChem CID71132864
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Nameethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenyl-3,4-dihydropyrazole-4-carboxylate
SMILESCCOC(=O)C1CN(c2ccccc2)N=C1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H31N3O6/c1-8-29-18(26)16-14-24(15-12-10-9-11-13-15)23-17(16)25(19(27)30-21(2,3)4)20(28)31-22(5,6)7/h9-13,16H,8,14H2,1-7H3
InChIKeyZXWJLWVBDPAHNW-UHFFFAOYSA-N
XLogP4.17
TPSA97.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenyl-3,4-dihydropyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenyl-3,4-dihydropyrazole-4-carboxylate (CID 71132864) is ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenyl-3,4-dihydropyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenyl-3,4-dihydropyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenyl-3,4-dihydropyrazole-4-carboxylate is CCOC(=O)C1CN(c2ccccc2)N=C1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenyl-3,4-dihydropyrazole-4-carboxylate?
The InChIKey is ZXWJLWVBDPAHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-8-29-18(26)16-14-24(15-12-10-9-11-13-15)23-17(16)25(19(27)30-21(2,3)4)20(28)31-22(5,6)7/h9-13,16H,8,14H2,1-7H3.
What are the key properties of ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenyl-3,4-dihydropyrazole-4-carboxylate?
ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenyl-3,4-dihydropyrazole-4-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenyl-3,4-dihydropyrazole-4-carboxylate is sourced from PubChem (CID 71132864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).