[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyrazol-1-ylpropylidene]carbamic acid

C14H22N4O4 — CID 175690884

IUPAC[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyrazol-1-ylpropylidene]carbamic acid
SMILESCC(C)(C)OC(=O)NCC(C)(C)C(=NC(=O)O)n1cccn1
InChIInChI=1S/C14H22N4O4/c1-13(2,3)22-12(21)15-9-14(4,5)10(17-11(19)20)18-8-6-7-16-18/h6-8H,9H2,1-5H3,(H,15,21)(H,19,20)
InChIKeyAZDBYBLRJLDUSC-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.36
Rot. Bonds3

About [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyrazol-1-ylpropylidene]carbamic acid

[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyrazol-1-ylpropylidene]carbamic acid (PubChem CID 175690884) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyrazol-1-ylpropylidene]carbamic acid.

Molecular Properties

Compound Name[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyrazol-1-ylpropylidene]carbamic acid
PubChem CID175690884
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Name[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyrazol-1-ylpropylidene]carbamic acid
SMILESCC(C)(C)OC(=O)NCC(C)(C)C(=NC(=O)O)n1cccn1
InChIInChI=1S/C14H22N4O4/c1-13(2,3)22-12(21)15-9-14(4,5)10(17-11(19)20)18-8-6-7-16-18/h6-8H,9H2,1-5H3,(H,15,21)(H,19,20)
InChIKeyAZDBYBLRJLDUSC-UHFFFAOYSA-N
XLogP2.36
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.36
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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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamic acid
CID 70299667
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate
CID 131847008
tert-butyl N-(N-ethyl-C-pyrazol-1-ylcarbonimidoyl)carbamate
CID 178113267
tert-butyl N-(4-imino-2-oxo-4-pyrazol-1-ylbutyl)carbamate
CID 167670510
4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate
CID 142034471
tert-butyl pyrazole-1-carboxylate
CID 14499414
tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
CID 69176267
tert-butyl N-(N-butoxycarbonyl-C-pyrazol-1-ylcarbonimidoyl)carbamate
CID 68974676
tert-butyl N-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111883489
tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate
CID 111887269
tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887268
tert-butyl N-(2-methoxyethyl)-N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate
CID 23232380

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyrazol-1-ylpropylidene]carbamic acid?
The IUPAC name of [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyrazol-1-ylpropylidene]carbamic acid (CID 175690884) is [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyrazol-1-ylpropylidene]carbamic acid.
What is the SMILES notation for [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyrazol-1-ylpropylidene]carbamic acid?
The canonical SMILES for [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyrazol-1-ylpropylidene]carbamic acid is CC(C)(C)OC(=O)NCC(C)(C)C(=NC(=O)O)n1cccn1.
What is the InChIKey of [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyrazol-1-ylpropylidene]carbamic acid?
The InChIKey is AZDBYBLRJLDUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4/c1-13(2,3)22-12(21)15-9-14(4,5)10(17-11(19)20)18-8-6-7-16-18/h6-8H,9H2,1-5H3,(H,15,21)(H,19,20).
What are the key properties of [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyrazol-1-ylpropylidene]carbamic acid?
[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyrazol-1-ylpropylidene]carbamic acid has a molecular weight of 310.35 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyrazol-1-ylpropylidene]carbamic acid is sourced from PubChem (CID 175690884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).