2-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethylcarbamic acid

C18H19N5O7 — CID 87603963

IUPAC2-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethylcarbamic acid
SMILESCn1nccc1-c1cc(NC(=O)ON2C(=O)CCC2=O)ccc1OCCNC(=O)O
InChIInChI=1S/C18H19N5O7/c1-22-13(6-7-20-22)12-10-11(2-3-14(12)29-9-8-19-17(26)27)21-18(28)30-23-15(24)4-5-16(23)25/h2-3,6-7,10,19H,4-5,8-9H2,1H3,(H,21,28)(H,26,27)
InChIKeyQDDJOFUXSWQZII-UHFFFAOYSA-N
MW417.38 g/mol
LogP1.35
Rot. Bonds7

About 2-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethylcarbamic acid

2-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethylcarbamic acid (PubChem CID 87603963) has the molecular formula C18H19N5O7 and a molecular weight of 417.38 g/mol. Its IUPAC name is 2-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethylcarbamic acid
PubChem CID87603963
Molecular FormulaC18H19N5O7
Molecular Weight417.38 g/mol
Exact Mass417.13
IUPAC Name2-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethylcarbamic acid
SMILESCn1nccc1-c1cc(NC(=O)ON2C(=O)CCC2=O)ccc1OCCNC(=O)O
InChIInChI=1S/C18H19N5O7/c1-22-13(6-7-20-22)12-10-11(2-3-14(12)29-9-8-19-17(26)27)21-18(28)30-23-15(24)4-5-16(23)25/h2-3,6-7,10,19H,4-5,8-9H2,1H3,(H,21,28)(H,26,27)
InChIKeyQDDJOFUXSWQZII-UHFFFAOYSA-N
XLogP1.35
TPSA152.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethylcarbamic acid?
The IUPAC name of 2-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethylcarbamic acid (CID 87603963) is 2-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethylcarbamic acid?
The canonical SMILES for 2-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethylcarbamic acid is Cn1nccc1-c1cc(NC(=O)ON2C(=O)CCC2=O)ccc1OCCNC(=O)O.
What is the InChIKey of 2-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethylcarbamic acid?
The InChIKey is QDDJOFUXSWQZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O7/c1-22-13(6-7-20-22)12-10-11(2-3-14(12)29-9-8-19-17(26)27)21-18(28)30-23-15(24)4-5-16(23)25/h2-3,6-7,10,19H,4-5,8-9H2,1H3,(H,21,28)(H,26,27).
What are the key properties of 2-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethylcarbamic acid?
2-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethylcarbamic acid has a molecular weight of 417.38 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethylcarbamic acid is sourced from PubChem (CID 87603963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).