ethyl 5-[[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pentanoate

C18H17Cl2F3N4O2 — CID 70523728

IUPACethyl 5-[[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pentanoate
SMILESCCOC(=O)CCCCNc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H17Cl2F3N4O2/c1-2-29-15(28)5-3-4-6-25-17-11(9-24)10-26-27(17)16-13(19)7-12(8-14(16)20)18(21,22)23/h7-8,10,25H,2-6H2,1H3
InChIKeyDPRAEKOEUMRISJ-UHFFFAOYSA-N
MW449.26 g/mol
LogP5.21
Rot. Bonds8

About ethyl 5-[[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pentanoate

ethyl 5-[[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pentanoate (PubChem CID 70523728) has the molecular formula C18H17Cl2F3N4O2 and a molecular weight of 449.26 g/mol. Its IUPAC name is ethyl 5-[[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pentanoate.

Molecular Properties

Compound Nameethyl 5-[[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pentanoate
PubChem CID70523728
Molecular FormulaC18H17Cl2F3N4O2
Molecular Weight449.26 g/mol
Exact Mass448.07
IUPAC Nameethyl 5-[[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pentanoate
SMILESCCOC(=O)CCCCNc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H17Cl2F3N4O2/c1-2-29-15(28)5-3-4-6-25-17-11(9-24)10-26-27(17)16-13(19)7-12(8-14(16)20)18(21,22)23/h7-8,10,25H,2-6H2,1H3
InChIKeyDPRAEKOEUMRISJ-UHFFFAOYSA-N
XLogP5.21
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.26
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(3-methylbutylamino)pyrazole-4-carbonitrile
CID 70523504
N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylbutanamide
CID 13127609
5-[[(E)-3-chloroprop-2-enyl]amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 137357883
N,N-dibutyl-3-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]propanamide
CID 13281547
butyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate
CID 13281517
methyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate
CID 13281514
N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclobutanecarboxamide
CID 13127610
ethyl 2-[[4-cyano-1-(2,3,4-trichlorophenyl)pyrazol-5-yl]amino]acetate
CID 13281455
N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]butanamide
CID 13127718
N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-5-yl]propanamide
CID 13373127
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(ethoxymethylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10114586
ethyl 2-[2-chloro-3-cyano-5-(trifluoromethyl)phenyl]acetate
CID 134653331

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pentanoate?
The IUPAC name of ethyl 5-[[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pentanoate (CID 70523728) is ethyl 5-[[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pentanoate.
What is the SMILES notation for ethyl 5-[[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pentanoate?
The canonical SMILES for ethyl 5-[[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pentanoate is CCOC(=O)CCCCNc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of ethyl 5-[[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pentanoate?
The InChIKey is DPRAEKOEUMRISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F3N4O2/c1-2-29-15(28)5-3-4-6-25-17-11(9-24)10-26-27(17)16-13(19)7-12(8-14(16)20)18(21,22)23/h7-8,10,25H,2-6H2,1H3.
What are the key properties of ethyl 5-[[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pentanoate?
ethyl 5-[[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pentanoate has a molecular weight of 449.26 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pentanoate is sourced from PubChem (CID 70523728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).