tert-butyl 5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-pyrazole-4-carboxylate

C14H22N4O4 — CID 135985035

IUPACtert-butyl 5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-pyrazole-4-carboxylate
SMILESCC(C)(C)OC(=O)N=C(N)c1[nH]ncc1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N4O4/c1-13(2,3)21-11(19)8-7-16-18-9(8)10(15)17-12(20)22-14(4,5)6/h7H,1-6H3,(H,16,18)(H2,15,17,20)
InChIKeyXHAMUYIZEVFVBX-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.01
Rot. Bonds2

About tert-butyl 5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-pyrazole-4-carboxylate

tert-butyl 5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-pyrazole-4-carboxylate (PubChem CID 135985035) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is tert-butyl 5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-pyrazole-4-carboxylate
PubChem CID135985035
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Nametert-butyl 5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-pyrazole-4-carboxylate
SMILESCC(C)(C)OC(=O)N=C(N)c1[nH]ncc1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N4O4/c1-13(2,3)21-11(19)8-7-16-18-9(8)10(15)17-12(20)22-14(4,5)6/h7H,1-6H3,(H,16,18)(H2,15,17,20)
InChIKeyXHAMUYIZEVFVBX-UHFFFAOYSA-N
XLogP2.01
TPSA119.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 tert-butyl 5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of tert-butyl 5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-pyrazole-4-carboxylate (CID 135985035) is tert-butyl 5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-pyrazole-4-carboxylate is CC(C)(C)OC(=O)N=C(N)c1[nH]ncc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-pyrazole-4-carboxylate?
The InChIKey is XHAMUYIZEVFVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4/c1-13(2,3)21-11(19)8-7-16-18-9(8)10(15)17-12(20)22-14(4,5)6/h7H,1-6H3,(H,16,18)(H2,15,17,20).
What are the key properties of tert-butyl 5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-pyrazole-4-carboxylate?
tert-butyl 5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-pyrazole-4-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 135985035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).