4-O-[5-(tert-butylcarbamoyloxy)-1-methylpyrazol-4-yl] 1-O-methyl butanedioate

C14H21N3O6 — CID 174459683

IUPAC4-O-[5-(tert-butylcarbamoyloxy)-1-methylpyrazol-4-yl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)Oc1cnn(C)c1OC(=O)NC(C)(C)C
InChIInChI=1S/C14H21N3O6/c1-14(2,3)16-13(20)23-12-9(8-15-17(12)4)22-11(19)7-6-10(18)21-5/h8H,6-7H2,1-5H3,(H,16,20)
InChIKeyHKFXNTWVMVQCPV-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.17
Rot. Bonds5

About 4-O-[5-(tert-butylcarbamoyloxy)-1-methylpyrazol-4-yl] 1-O-methyl butanedioate

4-O-[5-(tert-butylcarbamoyloxy)-1-methylpyrazol-4-yl] 1-O-methyl butanedioate (PubChem CID 174459683) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-O-[5-(tert-butylcarbamoyloxy)-1-methylpyrazol-4-yl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[5-(tert-butylcarbamoyloxy)-1-methylpyrazol-4-yl] 1-O-methyl butanedioate
PubChem CID174459683
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC Name4-O-[5-(tert-butylcarbamoyloxy)-1-methylpyrazol-4-yl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)Oc1cnn(C)c1OC(=O)NC(C)(C)C
InChIInChI=1S/C14H21N3O6/c1-14(2,3)16-13(20)23-12-9(8-15-17(12)4)22-11(19)7-6-10(18)21-5/h8H,6-7H2,1-5H3,(H,16,20)
InChIKeyHKFXNTWVMVQCPV-UHFFFAOYSA-N
XLogP1.17
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-O-[5-(tert-butylcarbamoyloxy)-1-methylpyrazol-4-yl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[5-(tert-butylcarbamoyloxy)-1-methylpyrazol-4-yl] 1-O-methyl butanedioate (CID 174459683) is 4-O-[5-(tert-butylcarbamoyloxy)-1-methylpyrazol-4-yl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[5-(tert-butylcarbamoyloxy)-1-methylpyrazol-4-yl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[5-(tert-butylcarbamoyloxy)-1-methylpyrazol-4-yl] 1-O-methyl butanedioate is COC(=O)CCC(=O)Oc1cnn(C)c1OC(=O)NC(C)(C)C.
What is the InChIKey of 4-O-[5-(tert-butylcarbamoyloxy)-1-methylpyrazol-4-yl] 1-O-methyl butanedioate?
The InChIKey is HKFXNTWVMVQCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O6/c1-14(2,3)16-13(20)23-12-9(8-15-17(12)4)22-11(19)7-6-10(18)21-5/h8H,6-7H2,1-5H3,(H,16,20).
What are the key properties of 4-O-[5-(tert-butylcarbamoyloxy)-1-methylpyrazol-4-yl] 1-O-methyl butanedioate?
4-O-[5-(tert-butylcarbamoyloxy)-1-methylpyrazol-4-yl] 1-O-methyl butanedioate has a molecular weight of 327.34 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[5-(tert-butylcarbamoyloxy)-1-methylpyrazol-4-yl] 1-O-methyl butanedioate is sourced from PubChem (CID 174459683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).