tert-butyl 3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate

C20H29N5O5 — CID 162381521

IUPACtert-butyl 3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate
SMILESC#Cc1nn(C2CN(C(=O)OC(C)(C)C)C2)c(N(C)C(=O)OC(C)(C)C)c1C(N)=O
InChIInChI=1S/C20H29N5O5/c1-9-13-14(15(21)26)16(23(8)17(27)29-19(2,3)4)25(22-13)12-10-24(11-12)18(28)30-20(5,6)7/h1,12H,10-11H2,2-8H3,(H2,21,26)
InChIKeyURULLKPTQSYBEE-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.13
Rot. Bonds3

About tert-butyl 3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 162381521) has the molecular formula C20H29N5O5 and a molecular weight of 419.48 g/mol. Its IUPAC name is tert-butyl 3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID162381521
Molecular FormulaC20H29N5O5
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC Nametert-butyl 3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate
SMILESC#Cc1nn(C2CN(C(=O)OC(C)(C)C)C2)c(N(C)C(=O)OC(C)(C)C)c1C(N)=O
InChIInChI=1S/C20H29N5O5/c1-9-13-14(15(21)26)16(23(8)17(27)29-19(2,3)4)25(22-13)12-10-24(11-12)18(28)30-20(5,6)7/h1,12H,10-11H2,2-8H3,(H2,21,26)
InChIKeyURULLKPTQSYBEE-UHFFFAOYSA-N
XLogP2.13
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate (CID 162381521) is tert-butyl 3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate is C#Cc1nn(C2CN(C(=O)OC(C)(C)C)C2)c(N(C)C(=O)OC(C)(C)C)c1C(N)=O.
What is the InChIKey of tert-butyl 3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is URULLKPTQSYBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O5/c1-9-13-14(15(21)26)16(23(8)17(27)29-19(2,3)4)25(22-13)12-10-24(11-12)18(28)30-20(5,6)7/h1,12H,10-11H2,2-8H3,(H2,21,26).
What are the key properties of tert-butyl 3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 162381521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).