methyl 4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate

C15H17F4N5O3 — CID 19532334

IUPACmethyl 4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)C(C)n2nc(C(F)F)cc2C(F)F)c(C(=O)OC)n1
InChIInChI=1S/C15H17F4N5O3/c1-4-23-6-9(11(22-23)15(26)27-3)20-14(25)7(2)24-10(13(18)19)5-8(21-24)12(16)17/h5-7,12-13H,4H2,1-3H3,(H,20,25)
InChIKeyPOQXPNQYLMEVKB-UHFFFAOYSA-N
MW391.33 g/mol
LogP2.96
Rot. Bonds7

About methyl 4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate

methyl 4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19532334) has the molecular formula C15H17F4N5O3 and a molecular weight of 391.33 g/mol. Its IUPAC name is methyl 4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
PubChem CID19532334
Molecular FormulaC15H17F4N5O3
Molecular Weight391.33 g/mol
Exact Mass391.13
IUPAC Namemethyl 4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)C(C)n2nc(C(F)F)cc2C(F)F)c(C(=O)OC)n1
InChIInChI=1S/C15H17F4N5O3/c1-4-23-6-9(11(22-23)15(26)27-3)20-14(25)7(2)24-10(13(18)19)5-8(21-24)12(16)17/h5-7,12-13H,4H2,1-3H3,(H,20,25)
InChIKeyPOQXPNQYLMEVKB-UHFFFAOYSA-N
XLogP2.96
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate (CID 19532334) is methyl 4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=O)C(C)n2nc(C(F)F)cc2C(F)F)c(C(=O)OC)n1.
What is the InChIKey of methyl 4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is POQXPNQYLMEVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4N5O3/c1-4-23-6-9(11(22-23)15(26)27-3)20-14(25)7(2)24-10(13(18)19)5-8(21-24)12(16)17/h5-7,12-13H,4H2,1-3H3,(H,20,25).
What are the key properties of methyl 4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate?
methyl 4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 391.33 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19532334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).