N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-1,5-dimethylpyrazole-3-carboxamide

C17H19N5O3 — CID 58653999

IUPACN-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCNC(=O)COc1cc(C#N)ccc1CNC(=O)c1cc(C)n(C)n1
InChIInChI=1S/C17H19N5O3/c1-11-6-14(21-22(11)3)17(24)20-9-13-5-4-12(8-18)7-15(13)25-10-16(23)19-2/h4-7H,9-10H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyDKHVGTOTLJISPV-UHFFFAOYSA-N
MW341.37 g/mol
LogP0.65
Rot. Bonds6

About N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-1,5-dimethylpyrazole-3-carboxamide

N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 58653999) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-1,5-dimethylpyrazole-3-carboxamide
PubChem CID58653999
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC NameN-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCNC(=O)COc1cc(C#N)ccc1CNC(=O)c1cc(C)n(C)n1
InChIInChI=1S/C17H19N5O3/c1-11-6-14(21-22(11)3)17(24)20-9-13-5-4-12(8-18)7-15(13)25-10-16(23)19-2/h4-7H,9-10H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyDKHVGTOTLJISPV-UHFFFAOYSA-N
XLogP0.65
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-1,5-dimethylpyrazole-3-carboxamide (CID 58653999) is N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-1,5-dimethylpyrazole-3-carboxamide is CNC(=O)COc1cc(C#N)ccc1CNC(=O)c1cc(C)n(C)n1.
What is the InChIKey of N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is DKHVGTOTLJISPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-11-6-14(21-22(11)3)17(24)20-9-13-5-4-12(8-18)7-15(13)25-10-16(23)19-2/h4-7H,9-10H2,1-3H3,(H,19,23)(H,20,24).
What are the key properties of N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-1,5-dimethylpyrazole-3-carboxamide?
N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 341.37 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 58653999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).