1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide

C17H13N5O3S — CID 2967823

IUPAC1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2cccs2)n1
InChIInChI=1S/C17H13N5O3S/c18-8-2-9-21-11-14(16(20-21)15-3-1-10-26-15)17(23)19-12-4-6-13(7-5-12)22(24)25/h1,3-7,10-11H,2,9H2,(H,19,23)
InChIKeyVZYAFZJBUGMYFI-UHFFFAOYSA-N
MW367.39 g/mol
LogP3.69
Rot. Bonds6

About 1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide

1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide (PubChem CID 2967823) has the molecular formula C17H13N5O3S and a molecular weight of 367.39 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide
PubChem CID2967823
Molecular FormulaC17H13N5O3S
Molecular Weight367.39 g/mol
Exact Mass367.07
IUPAC Name1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2cccs2)n1
InChIInChI=1S/C17H13N5O3S/c18-8-2-9-21-11-14(16(20-21)15-3-1-10-26-15)17(23)19-12-4-6-13(7-5-12)22(24)25/h1,3-7,10-11H,2,9H2,(H,19,23)
InChIKeyVZYAFZJBUGMYFI-UHFFFAOYSA-N
XLogP3.69
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-phenyl-N-(pyridin-3-yl)-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
CID 2999058
N-benzyl-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2529430
1-(2-Cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2529482
N-[4-(dimethylamino)phenyl]-1-phenyl-3-(2-thienyl)pyrazole-4-carboxamide
CID 2336084
1-phenyl-N-(pyridin-4-yl)-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
CID 5161671
5-(1-(2-(benzylamino)ethyl)-1H-pyrazol-3-yl)-N-hydroxythiophene-2-carboxamide
CID 10246779
5-(1-benzyl-1H-pyrazol-3-yl)-N-hydroxythiophene-2-carboxamide
CID 10470023
N-hydroxy-5-(1-phenethyl-1H-pyrazol-3-yl)thiophene-2-carboxamide
CID 11723098
N-hydroxy-5-(1-(3-phenylpropyl)-1H-pyrazol-3-yl)thiophene-2-carboxamide
CID 44418166
(E)-N-Allyl-2-cyano-3-(1-phenyl-3-thiophen-2-yl-1H-pyrazol-4-yl)-acrylamide
CID 1902746
N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(2-thienyl)-1H-pyrazole-4-carboxamide
CID 2529484
1-(2-cyanoethyl)-N-(4-methyl-2-nitrophenyl)-3-(2-thienyl)-1H-pyrazole-4-carboxamide
CID 2967451

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide (CID 2967823) is 1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide is N#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2cccs2)n1.
What is the InChIKey of 1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The InChIKey is VZYAFZJBUGMYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3S/c18-8-2-9-21-11-14(16(20-21)15-3-1-10-26-15)17(23)19-12-4-6-13(7-5-12)22(24)25/h1,3-7,10-11H,2,9H2,(H,19,23).
What are the key properties of 1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide has a molecular weight of 367.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-N-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 2967823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).