N-(2-cyanoethyl)-N,1-dimethyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C16H16N4O2 — CID 6623754

IUPACN-(2-cyanoethyl)-N,1-dimethyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCN(CCC#N)C(=O)c1nn(C)c2c1COc1ccccc1-2
InChIInChI=1S/C16H16N4O2/c1-19(9-5-8-17)16(21)14-12-10-22-13-7-4-3-6-11(13)15(12)20(2)18-14/h3-4,6-7H,5,9-10H2,1-2H3
InChIKeyBBQGBHZYAZSLAT-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.97
Rot. Bonds3

About N-(2-cyanoethyl)-N,1-dimethyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

N-(2-cyanoethyl)-N,1-dimethyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 6623754) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N,1-dimethyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N,1-dimethyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID6623754
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC NameN-(2-cyanoethyl)-N,1-dimethyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCN(CCC#N)C(=O)c1nn(C)c2c1COc1ccccc1-2
InChIInChI=1S/C16H16N4O2/c1-19(9-5-8-17)16(21)14-12-10-22-13-7-4-3-6-11(13)15(12)20(2)18-14/h3-4,6-7H,5,9-10H2,1-2H3
InChIKeyBBQGBHZYAZSLAT-UHFFFAOYSA-N
XLogP1.97
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N,1-dimethyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N,1-dimethyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 6623754) is N-(2-cyanoethyl)-N,1-dimethyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N,1-dimethyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N,1-dimethyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is CN(CCC#N)C(=O)c1nn(C)c2c1COc1ccccc1-2.
What is the InChIKey of N-(2-cyanoethyl)-N,1-dimethyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is BBQGBHZYAZSLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-19(9-5-8-17)16(21)14-12-10-22-13-7-4-3-6-11(13)15(12)20(2)18-14/h3-4,6-7H,5,9-10H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N,1-dimethyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-(2-cyanoethyl)-N,1-dimethyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N,1-dimethyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 6623754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).