1-(2,4-dichlorophenyl)-4-methyl-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide

C25H28Cl2N4OS — CID 24857045

IUPAC1-(2,4-dichlorophenyl)-4-methyl-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCCC/C=C/c1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C25H28Cl2N4OS/c1-3-4-6-9-19-11-13-22(33-19)24-17(2)23(25(32)29-30-14-7-5-8-15-30)28-31(24)21-12-10-18(26)16-20(21)27/h6,9-13,16H,3-5,7-8,14-15H2,1-2H3,(H,29,32)/b9-6+
InChIKeyIHFQVFSRVQQXSC-RMKNXTFCSA-N
MW503.50 g/mol
LogP7.16
Rot. Bonds7

About 1-(2,4-dichlorophenyl)-4-methyl-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-4-methyl-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide (PubChem CID 24857045) has the molecular formula C25H28Cl2N4OS and a molecular weight of 503.50 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-methyl-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-4-methyl-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide
PubChem CID24857045
Molecular FormulaC25H28Cl2N4OS
Molecular Weight503.50 g/mol
Exact Mass502.14
IUPAC Name1-(2,4-dichlorophenyl)-4-methyl-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCCC/C=C/c1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C25H28Cl2N4OS/c1-3-4-6-9-19-11-13-22(33-19)24-17(2)23(25(32)29-30-14-7-5-8-15-30)28-31(24)21-12-10-18(26)16-20(21)27/h6,9-13,16H,3-5,7-8,14-15H2,1-2H3,(H,29,32)/b9-6+
InChIKeyIHFQVFSRVQQXSC-RMKNXTFCSA-N
XLogP7.16
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4-methyl-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-4-methyl-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide (CID 24857045) is 1-(2,4-dichlorophenyl)-4-methyl-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-methyl-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-4-methyl-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide is CCC/C=C/c1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-4-methyl-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide?
The InChIKey is IHFQVFSRVQQXSC-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H28Cl2N4OS/c1-3-4-6-9-19-11-13-22(33-19)24-17(2)23(25(32)29-30-14-7-5-8-15-30)28-31(24)21-12-10-18(26)16-20(21)27/h6,9-13,16H,3-5,7-8,14-15H2,1-2H3,(H,29,32)/b9-6+.
What are the key properties of 1-(2,4-dichlorophenyl)-4-methyl-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-4-methyl-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide has a molecular weight of 503.50 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-4-methyl-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 24857045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).