ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate

C17H18F2N4O4 — CID 10068325

IUPACethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)C(C)NC(=O)Cc2cc(F)cc(F)c2)n[nH]1
InChIInChI=1S/C17H18F2N4O4/c1-3-27-17(26)13-8-14(23-22-13)21-16(25)9(2)20-15(24)6-10-4-11(18)7-12(19)5-10/h4-5,7-9H,3,6H2,1-2H3,(H,20,24)(H2,21,22,23,25)
InChIKeyTXCWZYHRVBQRAT-UHFFFAOYSA-N
MW380.35 g/mol
LogP1.55
Rot. Bonds7

About ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate

ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate (PubChem CID 10068325) has the molecular formula C17H18F2N4O4 and a molecular weight of 380.35 g/mol. Its IUPAC name is ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate
PubChem CID10068325
Molecular FormulaC17H18F2N4O4
Molecular Weight380.35 g/mol
Exact Mass380.13
IUPAC Nameethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)C(C)NC(=O)Cc2cc(F)cc(F)c2)n[nH]1
InChIInChI=1S/C17H18F2N4O4/c1-3-27-17(26)13-8-14(23-22-13)21-16(25)9(2)20-15(24)6-10-4-11(18)7-12(19)5-10/h4-5,7-9H,3,6H2,1-2H3,(H,20,24)(H2,21,22,23,25)
InChIKeyTXCWZYHRVBQRAT-UHFFFAOYSA-N
XLogP1.55
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate (CID 10068325) is ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(NC(=O)C(C)NC(=O)Cc2cc(F)cc(F)c2)n[nH]1.
What is the InChIKey of ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate?
The InChIKey is TXCWZYHRVBQRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O4/c1-3-27-17(26)13-8-14(23-22-13)21-16(25)9(2)20-15(24)6-10-4-11(18)7-12(19)5-10/h4-5,7-9H,3,6H2,1-2H3,(H,20,24)(H2,21,22,23,25).
What are the key properties of ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate?
ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate has a molecular weight of 380.35 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 10068325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).