methyl 2-[(1-tert-butylpyrazol-4-yl)methylamino]-4-methylpentanoate

C15H27N3O2 — CID 43782294

IUPACmethyl 2-[(1-tert-butylpyrazol-4-yl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1cnn(C(C)(C)C)c1
InChIInChI=1S/C15H27N3O2/c1-11(2)7-13(14(19)20-6)16-8-12-9-17-18(10-12)15(3,4)5/h9-11,13,16H,7-8H2,1-6H3
InChIKeyRFXJHQBMZYWWRM-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.32
Rot. Bonds6

About methyl 2-[(1-tert-butylpyrazol-4-yl)methylamino]-4-methylpentanoate

methyl 2-[(1-tert-butylpyrazol-4-yl)methylamino]-4-methylpentanoate (PubChem CID 43782294) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is methyl 2-[(1-tert-butylpyrazol-4-yl)methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(1-tert-butylpyrazol-4-yl)methylamino]-4-methylpentanoate
PubChem CID43782294
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Namemethyl 2-[(1-tert-butylpyrazol-4-yl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1cnn(C(C)(C)C)c1
InChIInChI=1S/C15H27N3O2/c1-11(2)7-13(14(19)20-6)16-8-12-9-17-18(10-12)15(3,4)5/h9-11,13,16H,7-8H2,1-6H3
InChIKeyRFXJHQBMZYWWRM-UHFFFAOYSA-N
XLogP2.32
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 28742395
CID 53568830
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CID 53575272
CID 53575272
CID 71918079
CID 71918079
CID 91662245
CID 91662245
CID 28600250
CID 28600250
CID 64176944
CID 64176944
CID 64176949
CID 64176949
CID 64176950
CID 64176950
CID 64176952
CID 64176952
CID 64177114
CID 64177114
CID 64177115
CID 64177115

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-tert-butylpyrazol-4-yl)methylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(1-tert-butylpyrazol-4-yl)methylamino]-4-methylpentanoate (CID 43782294) is methyl 2-[(1-tert-butylpyrazol-4-yl)methylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(1-tert-butylpyrazol-4-yl)methylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(1-tert-butylpyrazol-4-yl)methylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCc1cnn(C(C)(C)C)c1.
What is the InChIKey of methyl 2-[(1-tert-butylpyrazol-4-yl)methylamino]-4-methylpentanoate?
The InChIKey is RFXJHQBMZYWWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-11(2)7-13(14(19)20-6)16-8-12-9-17-18(10-12)15(3,4)5/h9-11,13,16H,7-8H2,1-6H3.
What are the key properties of methyl 2-[(1-tert-butylpyrazol-4-yl)methylamino]-4-methylpentanoate?
methyl 2-[(1-tert-butylpyrazol-4-yl)methylamino]-4-methylpentanoate has a molecular weight of 281.40 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-tert-butylpyrazol-4-yl)methylamino]-4-methylpentanoate is sourced from PubChem (CID 43782294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).