ethyl 1-[4-[(1-cyanocyclopentanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C20H19F3N4O3 — CID 55624638

IUPACethyl 1-[4-[(1-cyanocyclopentanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)C3(C#N)CCCC3)cc2)c1C(F)(F)F
InChIInChI=1S/C20H19F3N4O3/c1-2-30-17(28)15-11-25-27(16(15)20(21,22)23)14-7-5-13(6-8-14)26-18(29)19(12-24)9-3-4-10-19/h5-8,11H,2-4,9-10H2,1H3,(H,26,29)
InChIKeyKUHQUSOEIVVHFH-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.09
Rot. Bonds5

About ethyl 1-[4-[(1-cyanocyclopentanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-[(1-cyanocyclopentanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 55624638) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is ethyl 1-[4-[(1-cyanocyclopentanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(1-cyanocyclopentanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID55624638
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Nameethyl 1-[4-[(1-cyanocyclopentanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)C3(C#N)CCCC3)cc2)c1C(F)(F)F
InChIInChI=1S/C20H19F3N4O3/c1-2-30-17(28)15-11-25-27(16(15)20(21,22)23)14-7-5-13(6-8-14)26-18(29)19(12-24)9-3-4-10-19/h5-8,11H,2-4,9-10H2,1H3,(H,26,29)
InChIKeyKUHQUSOEIVVHFH-UHFFFAOYSA-N
XLogP4.09
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 1-[4-(furan-3-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(1-cyanocyclopentanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(1-cyanocyclopentanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 55624638) is ethyl 1-[4-[(1-cyanocyclopentanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(1-cyanocyclopentanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(1-cyanocyclopentanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(NC(=O)C3(C#N)CCCC3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[(1-cyanocyclopentanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is KUHQUSOEIVVHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-2-30-17(28)15-11-25-27(16(15)20(21,22)23)14-7-5-13(6-8-14)26-18(29)19(12-24)9-3-4-10-19/h5-8,11H,2-4,9-10H2,1H3,(H,26,29).
What are the key properties of ethyl 1-[4-[(1-cyanocyclopentanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[(1-cyanocyclopentanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 420.39 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(1-cyanocyclopentanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 55624638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).