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

C18H20F2N4O4 — CID 10069196

IUPACethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)n[nH]1
InChIInChI=1S/C18H20F2N4O4/c1-3-13(21-16(25)7-10-5-11(19)8-12(20)6-10)17(26)22-15-9-14(23-24-15)18(27)28-4-2/h5-6,8-9,13H,3-4,7H2,1-2H3,(H,21,25)(H2,22,23,24,26)
InChIKeyVNLKDHCJLVRJBH-UHFFFAOYSA-N
MW394.38 g/mol
LogP1.94
Rot. Bonds8

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

ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate (PubChem CID 10069196) has the molecular formula C18H20F2N4O4 and a molecular weight of 394.38 g/mol. Its IUPAC name is ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate
PubChem CID10069196
Molecular FormulaC18H20F2N4O4
Molecular Weight394.38 g/mol
Exact Mass394.15
IUPAC Nameethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)n[nH]1
InChIInChI=1S/C18H20F2N4O4/c1-3-13(21-16(25)7-10-5-11(19)8-12(20)6-10)17(26)22-15-9-14(23-24-15)18(27)28-4-2/h5-6,8-9,13H,3-4,7H2,1-2H3,(H,21,25)(H2,22,23,24,26)
InChIKeyVNLKDHCJLVRJBH-UHFFFAOYSA-N
XLogP1.94
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.94
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]butanoylamino]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate (CID 10069196) is ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)n[nH]1.
What is the InChIKey of ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate?
The InChIKey is VNLKDHCJLVRJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O4/c1-3-13(21-16(25)7-10-5-11(19)8-12(20)6-10)17(26)22-15-9-14(23-24-15)18(27)28-4-2/h5-6,8-9,13H,3-4,7H2,1-2H3,(H,21,25)(H2,22,23,24,26).
What are the key properties of ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate?
ethyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate has a molecular weight of 394.38 g/mol, XLogP of 1.94, 8 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]butanoylamino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 10069196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).