1-(2-cyanoethyl)-N,N-diethyl-3-naphthalen-2-ylpyrazole-4-carboxamide

C21H22N4O — CID 6483961

IUPAC1-(2-cyanoethyl)-N,N-diethyl-3-naphthalen-2-ylpyrazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cn(CCC#N)nc1-c1ccc2ccccc2c1
InChIInChI=1S/C21H22N4O/c1-3-24(4-2)21(26)19-15-25(13-7-12-22)23-20(19)18-11-10-16-8-5-6-9-17(16)14-18/h5-6,8-11,14-15H,3-4,7,13H2,1-2H3
InChIKeyJPELQPOFLNSWDZ-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.10
Rot. Bonds6

About 1-(2-cyanoethyl)-N,N-diethyl-3-naphthalen-2-ylpyrazole-4-carboxamide

1-(2-cyanoethyl)-N,N-diethyl-3-naphthalen-2-ylpyrazole-4-carboxamide (PubChem CID 6483961) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-N,N-diethyl-3-naphthalen-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanoethyl)-N,N-diethyl-3-naphthalen-2-ylpyrazole-4-carboxamide
PubChem CID6483961
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-(2-cyanoethyl)-N,N-diethyl-3-naphthalen-2-ylpyrazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cn(CCC#N)nc1-c1ccc2ccccc2c1
InChIInChI=1S/C21H22N4O/c1-3-24(4-2)21(26)19-15-25(13-7-12-22)23-20(19)18-11-10-16-8-5-6-9-17(16)14-18/h5-6,8-11,14-15H,3-4,7,13H2,1-2H3
InChIKeyJPELQPOFLNSWDZ-UHFFFAOYSA-N
XLogP4.10
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-N,N-diethyl-3-naphthalen-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanoethyl)-N,N-diethyl-3-naphthalen-2-ylpyrazole-4-carboxamide (CID 6483961) is 1-(2-cyanoethyl)-N,N-diethyl-3-naphthalen-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanoethyl)-N,N-diethyl-3-naphthalen-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanoethyl)-N,N-diethyl-3-naphthalen-2-ylpyrazole-4-carboxamide is CCN(CC)C(=O)c1cn(CCC#N)nc1-c1ccc2ccccc2c1.
What is the InChIKey of 1-(2-cyanoethyl)-N,N-diethyl-3-naphthalen-2-ylpyrazole-4-carboxamide?
The InChIKey is JPELQPOFLNSWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-3-24(4-2)21(26)19-15-25(13-7-12-22)23-20(19)18-11-10-16-8-5-6-9-17(16)14-18/h5-6,8-11,14-15H,3-4,7,13H2,1-2H3.
What are the key properties of 1-(2-cyanoethyl)-N,N-diethyl-3-naphthalen-2-ylpyrazole-4-carboxamide?
1-(2-cyanoethyl)-N,N-diethyl-3-naphthalen-2-ylpyrazole-4-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-N,N-diethyl-3-naphthalen-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 6483961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).