tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate

C19H31N3O6 — CID 59363918

IUPACtert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
SMILESCc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C19H31N3O6/c1-12-11-13(20-22(12)16(25)28-19(8,9)10)21(14(23)26-17(2,3)4)15(24)27-18(5,6)7/h11H,1-10H3
InChIKeyFUXIPDVRJFQQCF-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.65
Rot. Bonds1

About tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate

tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate (PubChem CID 59363918) has the molecular formula C19H31N3O6 and a molecular weight of 397.47 g/mol. Its IUPAC name is tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
PubChem CID59363918
Molecular FormulaC19H31N3O6
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC Nametert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
SMILESCc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C19H31N3O6/c1-12-11-13(20-22(12)16(25)28-19(8,9)10)21(14(23)26-17(2,3)4)15(24)27-18(5,6)7/h11H,1-10H3
InChIKeyFUXIPDVRJFQQCF-UHFFFAOYSA-N
XLogP4.65
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-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

Related Compounds

tert-butyl 5-amino-3-methyl-1H-pyrazole-1-carboxylate
CID 56972293
tert-butyl 3-amino-5-methyl-1H-pyrazole-1-carboxylate
CID 11321537
Tert-butyl 5-methyl-3-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]carbamoylamino]pyrazole-1-carboxylate
CID 12073837
tert-butyl 3-(bis(tert-butoxycarbonyl)amino)-4-iodo-5-methyl-1H-pyrazole-1-carboxylate
CID 59363937
3-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylic acid
CID 68667002
tert-butyl N-(1,5-dimethylpyrazol-3-yl)carbamate
CID 70641731
(2,5-dimethyl-2H-pyrazol-3-yl)-carbamic acid tert-butyl ester
CID 107860321
tert-Butyl (5-cyano-1-methyl-1H-pyrazol-3-yl)(methyl)carbamate
CID 118002958
CID 123731430
CID 123731430
tert-butyl 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,5-trimethyl-1H-pyrimidin-6-yl)amino]pyrazole-1-carboxylate
CID 144548230
tert-butyl N-(1,5-dimethylpyrazol-3-yl)-N-methylcarbamate
CID 162100141
tert-butyl 3-methyl-5-[[(E)-1-(methylamino)prop-1-enyl]amino]pyrazole-1-carboxylate
CID 166928306

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate (CID 59363918) is tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate is Cc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
The InChIKey is FUXIPDVRJFQQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O6/c1-12-11-13(20-22(12)16(25)28-19(8,9)10)21(14(23)26-17(2,3)4)15(24)27-18(5,6)7/h11H,1-10H3.
What are the key properties of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate is sourced from PubChem (CID 59363918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).