1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide

C21H17N5O5 — CID 2966748

IUPAC1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H17N5O5/c22-8-1-9-25-13-17(21(27)23-15-3-5-16(6-4-15)26(28)29)20(24-25)14-2-7-18-19(12-14)31-11-10-30-18/h2-7,12-13H,1,9-11H2,(H,23,27)
InChIKeyPHTRQMFWMDKGOF-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.40
Rot. Bonds6

About 1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide

1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 2966748) has the molecular formula C21H17N5O5 and a molecular weight of 419.40 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID2966748
Molecular FormulaC21H17N5O5
Molecular Weight419.40 g/mol
Exact Mass419.12
IUPAC Name1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H17N5O5/c22-8-1-9-25-13-17(21(27)23-15-3-5-16(6-4-15)26(28)29)20(24-25)14-2-7-18-19(12-14)31-11-10-30-18/h2-7,12-13H,1,9-11H2,(H,23,27)
InChIKeyPHTRQMFWMDKGOF-UHFFFAOYSA-N
XLogP3.40
TPSA132.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 2534939
1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide
CID 2490005
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 166792153
1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 2489959
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide
CID 29202977
3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 2474147
ethyl 4-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]benzoate
CID 2529442
N-(3-carbamoyl-4-fluorophenyl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 94491182
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide
CID 1370156
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide
CID 38884952
1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-carboxamide
CID 19474760
N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 155968929

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide (CID 2966748) is 1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide is N#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is PHTRQMFWMDKGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O5/c22-8-1-9-25-13-17(21(27)23-15-3-5-16(6-4-15)26(28)29)20(24-25)14-2-7-18-19(12-14)31-11-10-30-18/h2-7,12-13H,1,9-11H2,(H,23,27).
What are the key properties of 1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide?
1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 419.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2966748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).