methyl (2S)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate

C19H33N3O3 — CID 162668127

IUPACmethyl (2S)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate
SMILESCCCCCn1nc(C(=O)N[C@H](C(=O)OC)C(C)C)cc1C(C)(C)C
InChIInChI=1S/C19H33N3O3/c1-8-9-10-11-22-15(19(4,5)6)12-14(21-22)17(23)20-16(13(2)3)18(24)25-7/h12-13,16H,8-11H2,1-7H3,(H,20,23)/t16-/m0/s1
InChIKeyGKSCNTBYTYTZDO-INIZCTEOSA-N
MW351.49 g/mol
LogP3.30
Rot. Bonds8

About methyl (2S)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate

methyl (2S)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate (PubChem CID 162668127) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is methyl (2S)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate
PubChem CID162668127
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Namemethyl (2S)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate
SMILESCCCCCn1nc(C(=O)N[C@H](C(=O)OC)C(C)C)cc1C(C)(C)C
InChIInChI=1S/C19H33N3O3/c1-8-9-10-11-22-15(19(4,5)6)12-14(21-22)17(23)20-16(13(2)3)18(24)25-7/h12-13,16H,8-11H2,1-7H3,(H,20,23)/t16-/m0/s1
InChIKeyGKSCNTBYTYTZDO-INIZCTEOSA-N
XLogP3.30
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate (CID 162668127) is methyl (2S)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate is CCCCCn1nc(C(=O)N[C@H](C(=O)OC)C(C)C)cc1C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate?
The InChIKey is GKSCNTBYTYTZDO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H33N3O3/c1-8-9-10-11-22-15(19(4,5)6)12-14(21-22)17(23)20-16(13(2)3)18(24)25-7/h12-13,16H,8-11H2,1-7H3,(H,20,23)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate?
methyl (2S)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate has a molecular weight of 351.49 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 162668127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).