[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-pyrazol-1-ylmethylidene]carbamic acid

C13H19N5O5 — CID 70299220

IUPAC[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-pyrazol-1-ylmethylidene]carbamic acid
SMILESCC(C)(C)OC(=O)NCCC(=O)NC(=NC(=O)O)n1cccn1
InChIInChI=1S/C13H19N5O5/c1-13(2,3)23-12(22)14-7-5-9(19)16-10(17-11(20)21)18-8-4-6-15-18/h4,6,8H,5,7H2,1-3H3,(H,14,22)(H,20,21)(H,16,17,19)
InChIKeyFXCQHESWTVKYPR-UHFFFAOYSA-N
MW325.33 g/mol
LogP0.80
Rot. Bonds3

About [[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-pyrazol-1-ylmethylidene]carbamic acid

[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-pyrazol-1-ylmethylidene]carbamic acid (PubChem CID 70299220) has the molecular formula C13H19N5O5 and a molecular weight of 325.33 g/mol. Its IUPAC name is [[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-pyrazol-1-ylmethylidene]carbamic acid.

Molecular Properties

Compound Name[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-pyrazol-1-ylmethylidene]carbamic acid
PubChem CID70299220
Molecular FormulaC13H19N5O5
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Name[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-pyrazol-1-ylmethylidene]carbamic acid
SMILESCC(C)(C)OC(=O)NCCC(=O)NC(=NC(=O)O)n1cccn1
InChIInChI=1S/C13H19N5O5/c1-13(2,3)23-12(22)14-7-5-9(19)16-10(17-11(20)21)18-8-4-6-15-18/h4,6,8H,5,7H2,1-3H3,(H,14,22)(H,20,21)(H,16,17,19)
InChIKeyFXCQHESWTVKYPR-UHFFFAOYSA-N
XLogP0.80
TPSA134.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-pyrazol-1-ylmethylidene]carbamic acid?
The IUPAC name of [[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-pyrazol-1-ylmethylidene]carbamic acid (CID 70299220) is [[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-pyrazol-1-ylmethylidene]carbamic acid.
What is the SMILES notation for [[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-pyrazol-1-ylmethylidene]carbamic acid?
The canonical SMILES for [[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-pyrazol-1-ylmethylidene]carbamic acid is CC(C)(C)OC(=O)NCCC(=O)NC(=NC(=O)O)n1cccn1.
What is the InChIKey of [[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-pyrazol-1-ylmethylidene]carbamic acid?
The InChIKey is FXCQHESWTVKYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O5/c1-13(2,3)23-12(22)14-7-5-9(19)16-10(17-11(20)21)18-8-4-6-15-18/h4,6,8H,5,7H2,1-3H3,(H,14,22)(H,20,21)(H,16,17,19).
What are the key properties of [[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-pyrazol-1-ylmethylidene]carbamic acid?
[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-pyrazol-1-ylmethylidene]carbamic acid has a molecular weight of 325.33 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-pyrazol-1-ylmethylidene]carbamic acid is sourced from PubChem (CID 70299220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).