4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-ylpyrazolidine-3-carboxamide;methanesulfonic acid

C17H25Cl2N5O5S — CID 74081492

IUPAC4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-ylpyrazolidine-3-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(NC1CNNC1C(=O)NC1CCNCC1)c1c(Cl)cccc1Cl
InChIInChI=1S/C16H21Cl2N5O2.CH4O3S/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9;1-5(2,3)4/h1-3,9,12,14,19-20,23H,4-8H2,(H,21,25)(H,22,24);1H3,(H,2,3,4)
InChIKeyGNSYMYIBCNMDSR-UHFFFAOYSA-N
MW482.39 g/mol
LogP-0.06
Rot. Bonds4

About 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-ylpyrazolidine-3-carboxamide;methanesulfonic acid

4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-ylpyrazolidine-3-carboxamide;methanesulfonic acid (PubChem CID 74081492) has the molecular formula C17H25Cl2N5O5S and a molecular weight of 482.39 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-ylpyrazolidine-3-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-ylpyrazolidine-3-carboxamide;methanesulfonic acid
PubChem CID74081492
Molecular FormulaC17H25Cl2N5O5S
Molecular Weight482.39 g/mol
Exact Mass481.10
IUPAC Name4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-ylpyrazolidine-3-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(NC1CNNC1C(=O)NC1CCNCC1)c1c(Cl)cccc1Cl
InChIInChI=1S/C16H21Cl2N5O2.CH4O3S/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9;1-5(2,3)4/h1-3,9,12,14,19-20,23H,4-8H2,(H,21,25)(H,22,24);1H3,(H,2,3,4)
InChIKeyGNSYMYIBCNMDSR-UHFFFAOYSA-N
XLogP-0.06
TPSA148.66 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.39
LogP ≤ 5-0.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-ylpyrazolidine-3-carboxamide;methanesulfonic acid?
The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-ylpyrazolidine-3-carboxamide;methanesulfonic acid (CID 74081492) is 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-ylpyrazolidine-3-carboxamide;methanesulfonic acid.
What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-ylpyrazolidine-3-carboxamide;methanesulfonic acid?
The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-ylpyrazolidine-3-carboxamide;methanesulfonic acid is CS(=O)(=O)O.O=C(NC1CNNC1C(=O)NC1CCNCC1)c1c(Cl)cccc1Cl.
What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-ylpyrazolidine-3-carboxamide;methanesulfonic acid?
The InChIKey is GNSYMYIBCNMDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N5O2.CH4O3S/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9;1-5(2,3)4/h1-3,9,12,14,19-20,23H,4-8H2,(H,21,25)(H,22,24);1H3,(H,2,3,4).
What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-ylpyrazolidine-3-carboxamide;methanesulfonic acid?
4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-ylpyrazolidine-3-carboxamide;methanesulfonic acid has a molecular weight of 482.39 g/mol, XLogP of -0.06, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-ylpyrazolidine-3-carboxamide;methanesulfonic acid is sourced from PubChem (CID 74081492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).