ethyl 3-[2-[(2-hydroxy-4-methylpentanoyl)amino]butanoylamino]-1H-pyrazole-5-carboxylate

C16H26N4O5 — CID 10043697

IUPACethyl 3-[2-[(2-hydroxy-4-methylpentanoyl)amino]butanoylamino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)C(CC)NC(=O)C(O)CC(C)C)n[nH]1
InChIInChI=1S/C16H26N4O5/c1-5-10(17-15(23)12(21)7-9(3)4)14(22)18-13-8-11(19-20-13)16(24)25-6-2/h8-10,12,21H,5-7H2,1-4H3,(H,17,23)(H2,18,19,20,22)
InChIKeyDACMURCTWSMNDG-UHFFFAOYSA-N
MW354.41 g/mol
LogP0.83
Rot. Bonds9

About ethyl 3-[2-[(2-hydroxy-4-methylpentanoyl)amino]butanoylamino]-1H-pyrazole-5-carboxylate

ethyl 3-[2-[(2-hydroxy-4-methylpentanoyl)amino]butanoylamino]-1H-pyrazole-5-carboxylate (PubChem CID 10043697) has the molecular formula C16H26N4O5 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl 3-[2-[(2-hydroxy-4-methylpentanoyl)amino]butanoylamino]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[(2-hydroxy-4-methylpentanoyl)amino]butanoylamino]-1H-pyrazole-5-carboxylate
PubChem CID10043697
Molecular FormulaC16H26N4O5
Molecular Weight354.41 g/mol
Exact Mass354.19
IUPAC Nameethyl 3-[2-[(2-hydroxy-4-methylpentanoyl)amino]butanoylamino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)C(CC)NC(=O)C(O)CC(C)C)n[nH]1
InChIInChI=1S/C16H26N4O5/c1-5-10(17-15(23)12(21)7-9(3)4)14(22)18-13-8-11(19-20-13)16(24)25-6-2/h8-10,12,21H,5-7H2,1-4H3,(H,17,23)(H2,18,19,20,22)
InChIKeyDACMURCTWSMNDG-UHFFFAOYSA-N
XLogP0.83
TPSA133.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(2-hydroxy-4-methylpentanoyl)amino]butanoylamino]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[2-[(2-hydroxy-4-methylpentanoyl)amino]butanoylamino]-1H-pyrazole-5-carboxylate (CID 10043697) is ethyl 3-[2-[(2-hydroxy-4-methylpentanoyl)amino]butanoylamino]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-[(2-hydroxy-4-methylpentanoyl)amino]butanoylamino]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[2-[(2-hydroxy-4-methylpentanoyl)amino]butanoylamino]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(NC(=O)C(CC)NC(=O)C(O)CC(C)C)n[nH]1.
What is the InChIKey of ethyl 3-[2-[(2-hydroxy-4-methylpentanoyl)amino]butanoylamino]-1H-pyrazole-5-carboxylate?
The InChIKey is DACMURCTWSMNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O5/c1-5-10(17-15(23)12(21)7-9(3)4)14(22)18-13-8-11(19-20-13)16(24)25-6-2/h8-10,12,21H,5-7H2,1-4H3,(H,17,23)(H2,18,19,20,22).
What are the key properties of ethyl 3-[2-[(2-hydroxy-4-methylpentanoyl)amino]butanoylamino]-1H-pyrazole-5-carboxylate?
ethyl 3-[2-[(2-hydroxy-4-methylpentanoyl)amino]butanoylamino]-1H-pyrazole-5-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 0.83, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(2-hydroxy-4-methylpentanoyl)amino]butanoylamino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 10043697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).