tert-butyl N-[2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]ethyl]carbamate

C13H23N5O3 — CID 108813575

IUPACtert-butyl N-[2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]ethyl]carbamate
SMILESCc1cc(NC(=O)NCCNC(=O)OC(C)(C)C)nn1C
InChIInChI=1S/C13H23N5O3/c1-9-8-10(17-18(9)5)16-11(19)14-6-7-15-12(20)21-13(2,3)4/h8H,6-7H2,1-5H3,(H,15,20)(H2,14,16,17,19)
InChIKeyIRGCURQEGZVURB-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.37
Rot. Bonds4

About tert-butyl N-[2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]ethyl]carbamate

tert-butyl N-[2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]ethyl]carbamate (PubChem CID 108813575) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is tert-butyl N-[2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]ethyl]carbamate
PubChem CID108813575
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Nametert-butyl N-[2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]ethyl]carbamate
SMILESCc1cc(NC(=O)NCCNC(=O)OC(C)(C)C)nn1C
InChIInChI=1S/C13H23N5O3/c1-9-8-10(17-18(9)5)16-11(19)14-6-7-15-12(20)21-13(2,3)4/h8H,6-7H2,1-5H3,(H,15,20)(H2,14,16,17,19)
InChIKeyIRGCURQEGZVURB-UHFFFAOYSA-N
XLogP1.37
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]ethyl]carbamate (CID 108813575) is tert-butyl N-[2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]ethyl]carbamate is Cc1cc(NC(=O)NCCNC(=O)OC(C)(C)C)nn1C.
What is the InChIKey of tert-butyl N-[2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]ethyl]carbamate?
The InChIKey is IRGCURQEGZVURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-9-8-10(17-18(9)5)16-11(19)14-6-7-15-12(20)21-13(2,3)4/h8H,6-7H2,1-5H3,(H,15,20)(H2,14,16,17,19).
What are the key properties of tert-butyl N-[2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]ethyl]carbamate?
tert-butyl N-[2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]ethyl]carbamate has a molecular weight of 297.36 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]ethyl]carbamate is sourced from PubChem (CID 108813575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).