methyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate

C14H10ClF3N4O2 — CID 13281514

IUPACmethyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate
SMILESCOC(=O)CNc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H10ClF3N4O2/c1-24-12(23)7-20-13-8(5-19)6-21-22(13)11-3-2-9(4-10(11)15)14(16,17)18/h2-4,6,20H,7H2,1H3
InChIKeyDSCFTPNPDGOAFW-UHFFFAOYSA-N
MW358.71 g/mol
LogP3.00
Rot. Bonds4

About methyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate

methyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate (PubChem CID 13281514) has the molecular formula C14H10ClF3N4O2 and a molecular weight of 358.71 g/mol. Its IUPAC name is methyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate
PubChem CID13281514
Molecular FormulaC14H10ClF3N4O2
Molecular Weight358.71 g/mol
Exact Mass358.04
IUPAC Namemethyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate
SMILESCOC(=O)CNc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H10ClF3N4O2/c1-24-12(23)7-20-13-8(5-19)6-21-22(13)11-3-2-9(4-10(11)15)14(16,17)18/h2-4,6,20H,7H2,1H3
InChIKeyDSCFTPNPDGOAFW-UHFFFAOYSA-N
XLogP3.00
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.71
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate?
The IUPAC name of methyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate (CID 13281514) is methyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate?
The canonical SMILES for methyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate is COC(=O)CNc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of methyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate?
The InChIKey is DSCFTPNPDGOAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N4O2/c1-24-12(23)7-20-13-8(5-19)6-21-22(13)11-3-2-9(4-10(11)15)14(16,17)18/h2-4,6,20H,7H2,1H3.
What are the key properties of methyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate?
methyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate has a molecular weight of 358.71 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate is sourced from PubChem (CID 13281514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).