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

C18H15N5O3S — CID 2967451

IUPAC1-(2-cyanoethyl)-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15N5O3S/c1-12-5-6-14(15(10-12)23(25)26)20-18(24)13-11-22(8-3-7-19)21-17(13)16-4-2-9-27-16/h2,4-6,9-11H,3,8H2,1H3,(H,20,24)
InChIKeyYZDFDQNOUWVLBX-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.99
Rot. Bonds6

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

1-(2-cyanoethyl)-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide (PubChem CID 2967451) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanoethyl)-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide
PubChem CID2967451
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC Name1-(2-cyanoethyl)-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15N5O3S/c1-12-5-6-14(15(10-12)23(25)26)20-18(24)13-11-22(8-3-7-19)21-17(13)16-4-2-9-27-16/h2,4-6,9-11H,3,8H2,1H3,(H,20,24)
InChIKeyYZDFDQNOUWVLBX-UHFFFAOYSA-N
XLogP3.99
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanoethyl)-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide (CID 2967451) is 1-(2-cyanoethyl)-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanoethyl)-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanoethyl)-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide is Cc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-cyanoethyl)-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The InChIKey is YZDFDQNOUWVLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S/c1-12-5-6-14(15(10-12)23(25)26)20-18(24)13-11-22(8-3-7-19)21-17(13)16-4-2-9-27-16/h2,4-6,9-11H,3,8H2,1H3,(H,20,24).
What are the key properties of 1-(2-cyanoethyl)-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
1-(2-cyanoethyl)-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide has a molecular weight of 381.42 g/mol, XLogP of 3.99, 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-methyl-2-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 2967451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).