formic acid;N-(1-methylpyrazol-3-yl)-1-(2-methylsulfonylacetyl)-4-pyrazol-1-ylpiperidine-4-carboxamide

C18H26N6O8S — CID 155873780

IUPACformic acid;N-(1-methylpyrazol-3-yl)-1-(2-methylsulfonylacetyl)-4-pyrazol-1-ylpiperidine-4-carboxamide
SMILESCn1ccc(NC(=O)C2(n3cccn3)CCN(C(=O)CS(C)(=O)=O)CC2)n1.O=CO.O=CO
InChIInChI=1S/C16H22N6O4S.2CH2O2/c1-20-9-4-13(19-20)18-15(24)16(22-8-3-7-17-22)5-10-21(11-6-16)14(23)12-27(2,25)26;2*2-1-3/h3-4,7-9H,5-6,10-12H2,1-2H3,(H,18,19,24);2*1H,(H,2,3)
InChIKeyGYJOWAOKZKEKDG-UHFFFAOYSA-N
MW486.51 g/mol
LogP-0.98
Rot. Bonds5

About formic acid;N-(1-methylpyrazol-3-yl)-1-(2-methylsulfonylacetyl)-4-pyrazol-1-ylpiperidine-4-carboxamide

formic acid;N-(1-methylpyrazol-3-yl)-1-(2-methylsulfonylacetyl)-4-pyrazol-1-ylpiperidine-4-carboxamide (PubChem CID 155873780) has the molecular formula C18H26N6O8S and a molecular weight of 486.51 g/mol. Its IUPAC name is formic acid;N-(1-methylpyrazol-3-yl)-1-(2-methylsulfonylacetyl)-4-pyrazol-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Nameformic acid;N-(1-methylpyrazol-3-yl)-1-(2-methylsulfonylacetyl)-4-pyrazol-1-ylpiperidine-4-carboxamide
PubChem CID155873780
Molecular FormulaC18H26N6O8S
Molecular Weight486.51 g/mol
Exact Mass486.15
IUPAC Nameformic acid;N-(1-methylpyrazol-3-yl)-1-(2-methylsulfonylacetyl)-4-pyrazol-1-ylpiperidine-4-carboxamide
SMILESCn1ccc(NC(=O)C2(n3cccn3)CCN(C(=O)CS(C)(=O)=O)CC2)n1.O=CO.O=CO
InChIInChI=1S/C16H22N6O4S.2CH2O2/c1-20-9-4-13(19-20)18-15(24)16(22-8-3-7-17-22)5-10-21(11-6-16)14(23)12-27(2,25)26;2*2-1-3/h3-4,7-9H,5-6,10-12H2,1-2H3,(H,18,19,24);2*1H,(H,2,3)
InChIKeyGYJOWAOKZKEKDG-UHFFFAOYSA-N
XLogP-0.98
TPSA193.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-(1-methylpyrazol-3-yl)-1-(2-methylsulfonylacetyl)-4-pyrazol-1-ylpiperidine-4-carboxamide?
The IUPAC name of formic acid;N-(1-methylpyrazol-3-yl)-1-(2-methylsulfonylacetyl)-4-pyrazol-1-ylpiperidine-4-carboxamide (CID 155873780) is formic acid;N-(1-methylpyrazol-3-yl)-1-(2-methylsulfonylacetyl)-4-pyrazol-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for formic acid;N-(1-methylpyrazol-3-yl)-1-(2-methylsulfonylacetyl)-4-pyrazol-1-ylpiperidine-4-carboxamide?
The canonical SMILES for formic acid;N-(1-methylpyrazol-3-yl)-1-(2-methylsulfonylacetyl)-4-pyrazol-1-ylpiperidine-4-carboxamide is Cn1ccc(NC(=O)C2(n3cccn3)CCN(C(=O)CS(C)(=O)=O)CC2)n1.O=CO.O=CO.
What is the InChIKey of formic acid;N-(1-methylpyrazol-3-yl)-1-(2-methylsulfonylacetyl)-4-pyrazol-1-ylpiperidine-4-carboxamide?
The InChIKey is GYJOWAOKZKEKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O4S.2CH2O2/c1-20-9-4-13(19-20)18-15(24)16(22-8-3-7-17-22)5-10-21(11-6-16)14(23)12-27(2,25)26;2*2-1-3/h3-4,7-9H,5-6,10-12H2,1-2H3,(H,18,19,24);2*1H,(H,2,3).
What are the key properties of formic acid;N-(1-methylpyrazol-3-yl)-1-(2-methylsulfonylacetyl)-4-pyrazol-1-ylpiperidine-4-carboxamide?
formic acid;N-(1-methylpyrazol-3-yl)-1-(2-methylsulfonylacetyl)-4-pyrazol-1-ylpiperidine-4-carboxamide has a molecular weight of 486.51 g/mol, XLogP of -0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-(1-methylpyrazol-3-yl)-1-(2-methylsulfonylacetyl)-4-pyrazol-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 155873780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).