N-(2-cyanoethyl)-N-methyl-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide

C16H14N4O3 — CID 6619859

IUPACN-(2-cyanoethyl)-N-methyl-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
SMILESCN(CCC#N)C(=O)Cn1ncc2c(=O)oc3ccccc3c21
InChIInChI=1S/C16H14N4O3/c1-19(8-4-7-17)14(21)10-20-15-11-5-2-3-6-13(11)23-16(22)12(15)9-18-20/h2-3,5-6,9H,4,8,10H2,1H3
InChIKeyGSSAPSLKFODHAV-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.51
Rot. Bonds4

About N-(2-cyanoethyl)-N-methyl-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide

N-(2-cyanoethyl)-N-methyl-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide (PubChem CID 6619859) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
PubChem CID6619859
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC NameN-(2-cyanoethyl)-N-methyl-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
SMILESCN(CCC#N)C(=O)Cn1ncc2c(=O)oc3ccccc3c21
InChIInChI=1S/C16H14N4O3/c1-19(8-4-7-17)14(21)10-20-15-11-5-2-3-6-13(11)23-16(22)12(15)9-18-20/h2-3,5-6,9H,4,8,10H2,1H3
InChIKeyGSSAPSLKFODHAV-UHFFFAOYSA-N
XLogP1.51
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-{8-methyl-4-oxo-1H,4H-chromeno[4,3-c]pyrazol-1-yl}-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 5309260
ST51001558
CID 342056
N-{2-[4-(2-Fluorophenyl)piperazin-1-YL]ethyl}-2-{4-oxo-1H,4H-chromeno[4,3-C]pyrazol-1-YL}acetamide
CID 5309292
2-(4-oxochromeno[3,4-d]pyrazol-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 5309822
1-[2-[4-(3-Methoxyphenyl)piperazin-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one
CID 16009565
N-naphthalen-2-yl-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
CID 89031601
1-{2-[4-(2-furoyl)piperazin-1-yl]-2-oxoethyl}chromeno[4,3-c]pyrazol-4(1H)-one
CID 3240181
N-(4-fluorophenyl)-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
CID 3473530
2-Phenylchromeno[4,3-c]pyrazol-4-one
CID 3856570
N-{3-[ethyl(3-methylphenyl)amino]propyl}-2-{4-oxo-1H,4H-chromeno[4,3-c]pyrazol-1-yl}acetamide
CID 5307131
2-{8-Methyl-4-oxo-1H,4H-chromeno[4,3-C]pyrazol-1-YL}-N-[3-(propan-2-yloxy)propyl]acetamide
CID 5307174
N-(3-ethoxypropyl)-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
CID 5307334

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide (CID 6619859) is N-(2-cyanoethyl)-N-methyl-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide is CN(CCC#N)C(=O)Cn1ncc2c(=O)oc3ccccc3c21.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
The InChIKey is GSSAPSLKFODHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-19(8-4-7-17)14(21)10-20-15-11-5-2-3-6-13(11)23-16(22)12(15)9-18-20/h2-3,5-6,9H,4,8,10H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
N-(2-cyanoethyl)-N-methyl-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide has a molecular weight of 310.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide is sourced from PubChem (CID 6619859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).