1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-phenylpyrazole-4-carboxamide

C21H20N4O3 — CID 6483987

IUPAC1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2)cc1OC
InChIInChI=1S/C21H20N4O3/c1-27-18-10-9-15(13-19(18)28-2)20-17(14-25(24-20)12-6-11-22)21(26)23-16-7-4-3-5-8-16/h3-5,7-10,13-14H,6,12H2,1-2H3,(H,23,26)
InChIKeyFTPXXXVTXIPZHD-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.73
Rot. Bonds7

About 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-phenylpyrazole-4-carboxamide

1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-phenylpyrazole-4-carboxamide (PubChem CID 6483987) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-phenylpyrazole-4-carboxamide
PubChem CID6483987
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2)cc1OC
InChIInChI=1S/C21H20N4O3/c1-27-18-10-9-15(13-19(18)28-2)20-17(14-25(24-20)12-6-11-22)21(26)23-16-7-4-3-5-8-16/h3-5,7-10,13-14H,6,12H2,1-2H3,(H,23,26)
InChIKeyFTPXXXVTXIPZHD-UHFFFAOYSA-N
XLogP3.73
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-phenylpyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-phenylpyrazole-4-carboxamide (CID 6483987) is 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-phenylpyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2)cc1OC.
What is the InChIKey of 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-phenylpyrazole-4-carboxamide?
The InChIKey is FTPXXXVTXIPZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-27-18-10-9-15(13-19(18)28-2)20-17(14-25(24-20)12-6-11-22)21(26)23-16-7-4-3-5-8-16/h3-5,7-10,13-14H,6,12H2,1-2H3,(H,23,26).
What are the key properties of 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-phenylpyrazole-4-carboxamide?
1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-phenylpyrazole-4-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 6483987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).