4-[[2,6-dichloro-4-(1,2,4-triazol-1-ylsulfonyl)benzoyl]amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide

C18H18Cl2N8O4S — CID 164925952

IUPAC4-[[2,6-dichloro-4-(1,2,4-triazol-1-ylsulfonyl)benzoyl]amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide
SMILESO=C(NC1CCNCC1)c1[nH]ncc1NC(=O)c1c(Cl)cc(S(=O)(=O)n2cncn2)cc1Cl
InChIInChI=1S/C18H18Cl2N8O4S/c19-12-5-11(33(31,32)28-9-22-8-24-28)6-13(20)15(12)17(29)26-14-7-23-27-16(14)18(30)25-10-1-3-21-4-2-10/h5-10,21H,1-4H2,(H,23,27)(H,25,30)(H,26,29)
InChIKeyGHFGFGFYINRCTG-UHFFFAOYSA-N
MW513.37 g/mol
LogP1.28
Rot. Bonds6

About 4-[[2,6-dichloro-4-(1,2,4-triazol-1-ylsulfonyl)benzoyl]amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide

4-[[2,6-dichloro-4-(1,2,4-triazol-1-ylsulfonyl)benzoyl]amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide (PubChem CID 164925952) has the molecular formula C18H18Cl2N8O4S and a molecular weight of 513.37 g/mol. Its IUPAC name is 4-[[2,6-dichloro-4-(1,2,4-triazol-1-ylsulfonyl)benzoyl]amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[[2,6-dichloro-4-(1,2,4-triazol-1-ylsulfonyl)benzoyl]amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide
PubChem CID164925952
Molecular FormulaC18H18Cl2N8O4S
Molecular Weight513.37 g/mol
Exact Mass512.05
IUPAC Name4-[[2,6-dichloro-4-(1,2,4-triazol-1-ylsulfonyl)benzoyl]amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide
SMILESO=C(NC1CCNCC1)c1[nH]ncc1NC(=O)c1c(Cl)cc(S(=O)(=O)n2cncn2)cc1Cl
InChIInChI=1S/C18H18Cl2N8O4S/c19-12-5-11(33(31,32)28-9-22-8-24-28)6-13(20)15(12)17(29)26-14-7-23-27-16(14)18(30)25-10-1-3-21-4-2-10/h5-10,21H,1-4H2,(H,23,27)(H,25,30)(H,26,29)
InChIKeyGHFGFGFYINRCTG-UHFFFAOYSA-N
XLogP1.28
TPSA163.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.37
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-dichloro-4-(1,2,4-triazol-1-ylsulfonyl)benzoyl]amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[[2,6-dichloro-4-(1,2,4-triazol-1-ylsulfonyl)benzoyl]amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide (CID 164925952) is 4-[[2,6-dichloro-4-(1,2,4-triazol-1-ylsulfonyl)benzoyl]amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[[2,6-dichloro-4-(1,2,4-triazol-1-ylsulfonyl)benzoyl]amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[[2,6-dichloro-4-(1,2,4-triazol-1-ylsulfonyl)benzoyl]amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide is O=C(NC1CCNCC1)c1[nH]ncc1NC(=O)c1c(Cl)cc(S(=O)(=O)n2cncn2)cc1Cl.
What is the InChIKey of 4-[[2,6-dichloro-4-(1,2,4-triazol-1-ylsulfonyl)benzoyl]amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide?
The InChIKey is GHFGFGFYINRCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N8O4S/c19-12-5-11(33(31,32)28-9-22-8-24-28)6-13(20)15(12)17(29)26-14-7-23-27-16(14)18(30)25-10-1-3-21-4-2-10/h5-10,21H,1-4H2,(H,23,27)(H,25,30)(H,26,29).
What are the key properties of 4-[[2,6-dichloro-4-(1,2,4-triazol-1-ylsulfonyl)benzoyl]amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide?
4-[[2,6-dichloro-4-(1,2,4-triazol-1-ylsulfonyl)benzoyl]amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide has a molecular weight of 513.37 g/mol, XLogP of 1.28, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-dichloro-4-(1,2,4-triazol-1-ylsulfonyl)benzoyl]amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 164925952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).