methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-cyanophenyl)-3-morpholin-4-ylpyrazole-5-carboxylate

C26H33N5O7 — CID 164784414

IUPACmethyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-cyanophenyl)-3-morpholin-4-ylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(N2CCOCC2)nn1-c1ccc(C#N)cc1
InChIInChI=1S/C26H33N5O7/c1-25(2,3)37-23(33)30(24(34)38-26(4,5)6)19-20(22(32)35-7)31(18-10-8-17(16-27)9-11-18)28-21(19)29-12-14-36-15-13-29/h8-11H,12-15H2,1-7H3
InChIKeyMFIZNLRMIAAPNR-UHFFFAOYSA-N
MW527.58 g/mol
LogP4.04
Rot. Bonds4

About methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-cyanophenyl)-3-morpholin-4-ylpyrazole-5-carboxylate

methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-cyanophenyl)-3-morpholin-4-ylpyrazole-5-carboxylate (PubChem CID 164784414) has the molecular formula C26H33N5O7 and a molecular weight of 527.58 g/mol. Its IUPAC name is methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-cyanophenyl)-3-morpholin-4-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-cyanophenyl)-3-morpholin-4-ylpyrazole-5-carboxylate
PubChem CID164784414
Molecular FormulaC26H33N5O7
Molecular Weight527.58 g/mol
Exact Mass527.24
IUPAC Namemethyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-cyanophenyl)-3-morpholin-4-ylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(N2CCOCC2)nn1-c1ccc(C#N)cc1
InChIInChI=1S/C26H33N5O7/c1-25(2,3)37-23(33)30(24(34)38-26(4,5)6)19-20(22(32)35-7)31(18-10-8-17(16-27)9-11-18)28-21(19)29-12-14-36-15-13-29/h8-11H,12-15H2,1-7H3
InChIKeyMFIZNLRMIAAPNR-UHFFFAOYSA-N
XLogP4.04
TPSA136.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-cyanophenyl)-3-morpholin-4-ylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-cyanophenyl)-3-morpholin-4-ylpyrazole-5-carboxylate (CID 164784414) is methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-cyanophenyl)-3-morpholin-4-ylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-cyanophenyl)-3-morpholin-4-ylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-cyanophenyl)-3-morpholin-4-ylpyrazole-5-carboxylate is COC(=O)c1c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(N2CCOCC2)nn1-c1ccc(C#N)cc1.
What is the InChIKey of methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-cyanophenyl)-3-morpholin-4-ylpyrazole-5-carboxylate?
The InChIKey is MFIZNLRMIAAPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O7/c1-25(2,3)37-23(33)30(24(34)38-26(4,5)6)19-20(22(32)35-7)31(18-10-8-17(16-27)9-11-18)28-21(19)29-12-14-36-15-13-29/h8-11H,12-15H2,1-7H3.
What are the key properties of methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-cyanophenyl)-3-morpholin-4-ylpyrazole-5-carboxylate?
methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-cyanophenyl)-3-morpholin-4-ylpyrazole-5-carboxylate has a molecular weight of 527.58 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-cyanophenyl)-3-morpholin-4-ylpyrazole-5-carboxylate is sourced from PubChem (CID 164784414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).