methyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoate

C20H35N3O3 — CID 162667765

IUPACmethyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoate
SMILESCCCCCn1nc(C(=O)N[C@@H](C(=O)OC)C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C20H35N3O3/c1-9-10-11-12-23-15(19(2,3)4)13-14(22-23)17(24)21-16(18(25)26-8)20(5,6)7/h13,16H,9-12H2,1-8H3,(H,21,24)/t16-/m0/s1
InChIKeyYFEMRXYRYCUZJF-INIZCTEOSA-N
MW365.52 g/mol
LogP3.69
Rot. Bonds7

About methyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoate

methyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoate (PubChem CID 162667765) has the molecular formula C20H35N3O3 and a molecular weight of 365.52 g/mol. Its IUPAC name is methyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoate
PubChem CID162667765
Molecular FormulaC20H35N3O3
Molecular Weight365.52 g/mol
Exact Mass365.27
IUPAC Namemethyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoate
SMILESCCCCCn1nc(C(=O)N[C@@H](C(=O)OC)C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C20H35N3O3/c1-9-10-11-12-23-15(19(2,3)4)13-14(22-23)17(24)21-16(18(25)26-8)20(5,6)7/h13,16H,9-12H2,1-8H3,(H,21,24)/t16-/m0/s1
InChIKeyYFEMRXYRYCUZJF-INIZCTEOSA-N
XLogP3.69
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoate?
The IUPAC name of methyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoate (CID 162667765) is methyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoate is CCCCCn1nc(C(=O)N[C@@H](C(=O)OC)C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of methyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoate?
The InChIKey is YFEMRXYRYCUZJF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H35N3O3/c1-9-10-11-12-23-15(19(2,3)4)13-14(22-23)17(24)21-16(18(25)26-8)20(5,6)7/h13,16H,9-12H2,1-8H3,(H,21,24)/t16-/m0/s1.
What are the key properties of methyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoate?
methyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoate has a molecular weight of 365.52 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 162667765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).