3-[2-chloro-4-(fluoromethyl)-6-nitrosophenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide

C14H14ClFN4O3 — CID 89079817

IUPAC3-[2-chloro-4-(fluoromethyl)-6-nitrosophenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide
SMILESCCNC(=O)n1nc(Oc2c(Cl)cc(CF)cc2N=O)cc1C
InChIInChI=1S/C14H14ClFN4O3/c1-3-17-14(21)20-8(2)4-12(18-20)23-13-10(15)5-9(7-16)6-11(13)19-22/h4-6H,3,7H2,1-2H3,(H,17,21)
InChIKeySASGFZSZVKCXEJ-UHFFFAOYSA-N
MW340.74 g/mol
LogP4.08
Rot. Bonds5

About 3-[2-chloro-4-(fluoromethyl)-6-nitrosophenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide

3-[2-chloro-4-(fluoromethyl)-6-nitrosophenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide (PubChem CID 89079817) has the molecular formula C14H14ClFN4O3 and a molecular weight of 340.74 g/mol. Its IUPAC name is 3-[2-chloro-4-(fluoromethyl)-6-nitrosophenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide.

Molecular Properties

Compound Name3-[2-chloro-4-(fluoromethyl)-6-nitrosophenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide
PubChem CID89079817
Molecular FormulaC14H14ClFN4O3
Molecular Weight340.74 g/mol
Exact Mass340.07
IUPAC Name3-[2-chloro-4-(fluoromethyl)-6-nitrosophenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide
SMILESCCNC(=O)n1nc(Oc2c(Cl)cc(CF)cc2N=O)cc1C
InChIInChI=1S/C14H14ClFN4O3/c1-3-17-14(21)20-8(2)4-12(18-20)23-13-10(15)5-9(7-16)6-11(13)19-22/h4-6H,3,7H2,1-2H3,(H,17,21)
InChIKeySASGFZSZVKCXEJ-UHFFFAOYSA-N
XLogP4.08
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.74
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(fluoromethyl)-6-nitrosophenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide?
The IUPAC name of 3-[2-chloro-4-(fluoromethyl)-6-nitrosophenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide (CID 89079817) is 3-[2-chloro-4-(fluoromethyl)-6-nitrosophenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide.
What is the SMILES notation for 3-[2-chloro-4-(fluoromethyl)-6-nitrosophenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide?
The canonical SMILES for 3-[2-chloro-4-(fluoromethyl)-6-nitrosophenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide is CCNC(=O)n1nc(Oc2c(Cl)cc(CF)cc2N=O)cc1C.
What is the InChIKey of 3-[2-chloro-4-(fluoromethyl)-6-nitrosophenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide?
The InChIKey is SASGFZSZVKCXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4O3/c1-3-17-14(21)20-8(2)4-12(18-20)23-13-10(15)5-9(7-16)6-11(13)19-22/h4-6H,3,7H2,1-2H3,(H,17,21).
What are the key properties of 3-[2-chloro-4-(fluoromethyl)-6-nitrosophenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide?
3-[2-chloro-4-(fluoromethyl)-6-nitrosophenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide has a molecular weight of 340.74 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(fluoromethyl)-6-nitrosophenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide is sourced from PubChem (CID 89079817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).