methyl 5-amino-1-tert-butyl-3-(cyclohexylamino)pyrazole-4-carboxylate

C15H26N4O2 — CID 102808403

IUPACmethyl 5-amino-1-tert-butyl-3-(cyclohexylamino)pyrazole-4-carboxylate
SMILESCOC(=O)c1c(NC2CCCCC2)nn(C(C)(C)C)c1N
InChIInChI=1S/C15H26N4O2/c1-15(2,3)19-12(16)11(14(20)21-4)13(18-19)17-10-8-6-5-7-9-10/h10H,5-9,16H2,1-4H3,(H,17,18)
InChIKeyYZDBMCWUIHDYQW-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.75
Rot. Bonds3

About methyl 5-amino-1-tert-butyl-3-(cyclohexylamino)pyrazole-4-carboxylate

methyl 5-amino-1-tert-butyl-3-(cyclohexylamino)pyrazole-4-carboxylate (PubChem CID 102808403) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is methyl 5-amino-1-tert-butyl-3-(cyclohexylamino)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-tert-butyl-3-(cyclohexylamino)pyrazole-4-carboxylate
PubChem CID102808403
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Namemethyl 5-amino-1-tert-butyl-3-(cyclohexylamino)pyrazole-4-carboxylate
SMILESCOC(=O)c1c(NC2CCCCC2)nn(C(C)(C)C)c1N
InChIInChI=1S/C15H26N4O2/c1-15(2,3)19-12(16)11(14(20)21-4)13(18-19)17-10-8-6-5-7-9-10/h10H,5-9,16H2,1-4H3,(H,17,18)
InChIKeyYZDBMCWUIHDYQW-UHFFFAOYSA-N
XLogP2.75
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-3-(cyclopropylamino)-1-(2-hydroxycyclohexyl)pyrazole-4-carboxylate
CID 102809010
methyl 5-amino-3-(cyclobutylamino)-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate
CID 102808982
methyl 5-amino-3-(cyclobutylamino)-1-pyrimidin-2-ylpyrazole-4-carboxylate
CID 102808565
methyl 5-amino-3-(cyclopropylamino)-1-(2-hydroxycyclopentyl)pyrazole-4-carboxylate
CID 102808998
methyl 5-amino-3-(cyclopropylamino)-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate
CID 102808980
methyl 5-amino-1-ethyl-3-(piperidin-4-ylamino)pyrazole-4-carboxylate
CID 102808675
methyl 5-amino-3-(cyclobutylamino)-1H-pyrazole-4-carboxylate
CID 102808359
methyl 5-amino-3-(cyclopropylamino)-1-(2-methylphenyl)pyrazole-4-carboxylate
CID 102808304
methyl 5-amino-1-butyl-3-(oxan-4-ylamino)pyrazole-4-carboxylate
CID 102808783
methyl 5-amino-1-tert-butyl-3-(4-methylpiperazin-1-yl)pyrazole-4-carboxylate
CID 102808410
methyl 5-amino-3-(azetidin-3-ylamino)-1-pyrazin-2-ylpyrazole-4-carboxylate
CID 102809208
5-amino-1-tert-butyl-4-cyclohexylpyrazole-3-carboxylic acid
CID 117246718

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-tert-butyl-3-(cyclohexylamino)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-tert-butyl-3-(cyclohexylamino)pyrazole-4-carboxylate (CID 102808403) is methyl 5-amino-1-tert-butyl-3-(cyclohexylamino)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-tert-butyl-3-(cyclohexylamino)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-tert-butyl-3-(cyclohexylamino)pyrazole-4-carboxylate is COC(=O)c1c(NC2CCCCC2)nn(C(C)(C)C)c1N.
What is the InChIKey of methyl 5-amino-1-tert-butyl-3-(cyclohexylamino)pyrazole-4-carboxylate?
The InChIKey is YZDBMCWUIHDYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-15(2,3)19-12(16)11(14(20)21-4)13(18-19)17-10-8-6-5-7-9-10/h10H,5-9,16H2,1-4H3,(H,17,18).
What are the key properties of methyl 5-amino-1-tert-butyl-3-(cyclohexylamino)pyrazole-4-carboxylate?
methyl 5-amino-1-tert-butyl-3-(cyclohexylamino)pyrazole-4-carboxylate has a molecular weight of 294.40 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-tert-butyl-3-(cyclohexylamino)pyrazole-4-carboxylate is sourced from PubChem (CID 102808403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).