methyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]carbamate

C13H8ClF3N4O2 — CID 13127595

IUPACmethyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]carbamate
SMILESCOC(=O)Nc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H8ClF3N4O2/c1-23-12(22)20-11-7(5-18)6-19-21(11)10-3-2-8(4-9(10)14)13(15,16)17/h2-4,6H,1H3,(H,20,22)
InChIKeyADWGMKYRTWCAFS-UHFFFAOYSA-N
MW344.68 g/mol
LogP3.59
Rot. Bonds2

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

methyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]carbamate (PubChem CID 13127595) has the molecular formula C13H8ClF3N4O2 and a molecular weight of 344.68 g/mol. Its IUPAC name is methyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]carbamate
PubChem CID13127595
Molecular FormulaC13H8ClF3N4O2
Molecular Weight344.68 g/mol
Exact Mass344.03
IUPAC Namemethyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]carbamate
SMILESCOC(=O)Nc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H8ClF3N4O2/c1-23-12(22)20-11-7(5-18)6-19-21(11)10-3-2-8(4-9(10)14)13(15,16)17/h2-4,6H,1H3,(H,20,22)
InChIKeyADWGMKYRTWCAFS-UHFFFAOYSA-N
XLogP3.59
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.68
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]carbamate?
The IUPAC name of methyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]carbamate (CID 13127595) is methyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]carbamate is COC(=O)Nc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of methyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]carbamate?
The InChIKey is ADWGMKYRTWCAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N4O2/c1-23-12(22)20-11-7(5-18)6-19-21(11)10-3-2-8(4-9(10)14)13(15,16)17/h2-4,6H,1H3,(H,20,22).
What are the key properties of methyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]carbamate?
methyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]carbamate has a molecular weight of 344.68 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]carbamate is sourced from PubChem (CID 13127595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).