1-(2,4-dichlorophenyl)-4-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-(4-methylphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide

C26H27Cl2N7O3S — CID 89474657

IUPAC1-(2,4-dichlorophenyl)-4-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-(4-methylphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCc1ccc(-c2c(CNS(=O)(=O)c3cnc[nH]3)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H27Cl2N7O3S/c1-17-5-7-18(8-6-17)25-20(14-31-39(37,38)23-15-29-16-30-23)24(26(36)33-34-11-3-2-4-12-34)32-35(25)22-10-9-19(27)13-21(22)28/h5-10,13,15-16,31H,2-4,11-12,14H2,1H3,(H,29,30)(H,33,36)
InChIKeyHSZNCVOJQKHCKX-UHFFFAOYSA-N
MW588.52 g/mol
LogP4.49
Rot. Bonds8

About 1-(2,4-dichlorophenyl)-4-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-(4-methylphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-4-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-(4-methylphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide (PubChem CID 89474657) has the molecular formula C26H27Cl2N7O3S and a molecular weight of 588.52 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-(4-methylphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-4-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-(4-methylphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
PubChem CID89474657
Molecular FormulaC26H27Cl2N7O3S
Molecular Weight588.52 g/mol
Exact Mass587.13
IUPAC Name1-(2,4-dichlorophenyl)-4-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-(4-methylphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCc1ccc(-c2c(CNS(=O)(=O)c3cnc[nH]3)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H27Cl2N7O3S/c1-17-5-7-18(8-6-17)25-20(14-31-39(37,38)23-15-29-16-30-23)24(26(36)33-34-11-3-2-4-12-34)32-35(25)22-10-9-19(27)13-21(22)28/h5-10,13,15-16,31H,2-4,11-12,14H2,1H3,(H,29,30)(H,33,36)
InChIKeyHSZNCVOJQKHCKX-UHFFFAOYSA-N
XLogP4.49
TPSA125.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.52
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-(4-methylphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-4-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-(4-methylphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide (CID 89474657) is 1-(2,4-dichlorophenyl)-4-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-(4-methylphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-(4-methylphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-4-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-(4-methylphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide is Cc1ccc(-c2c(CNS(=O)(=O)c3cnc[nH]3)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-4-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-(4-methylphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The InChIKey is HSZNCVOJQKHCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N7O3S/c1-17-5-7-18(8-6-17)25-20(14-31-39(37,38)23-15-29-16-30-23)24(26(36)33-34-11-3-2-4-12-34)32-35(25)22-10-9-19(27)13-21(22)28/h5-10,13,15-16,31H,2-4,11-12,14H2,1H3,(H,29,30)(H,33,36).
What are the key properties of 1-(2,4-dichlorophenyl)-4-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-(4-methylphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-4-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-(4-methylphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide has a molecular weight of 588.52 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-4-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-(4-methylphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 89474657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).