N-(cyanomethyl)-N-(4-fluorophenyl)-2-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide

C16H15FN4O3S — CID 166418496

IUPACN-(cyanomethyl)-N-(4-fluorophenyl)-2-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide
SMILESCn1nc2c(c1C(=O)N(CC#N)c1ccc(F)cc1)CS(=O)(=O)CC2
InChIInChI=1S/C16H15FN4O3S/c1-20-15(13-10-25(23,24)9-6-14(13)19-20)16(22)21(8-7-18)12-4-2-11(17)3-5-12/h2-5H,6,8-10H2,1H3
InChIKeyFJFUNWRIVQZKBR-UHFFFAOYSA-N
MW362.39 g/mol
LogP1.20
Rot. Bonds3

About N-(cyanomethyl)-N-(4-fluorophenyl)-2-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide

N-(cyanomethyl)-N-(4-fluorophenyl)-2-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide (PubChem CID 166418496) has the molecular formula C16H15FN4O3S and a molecular weight of 362.39 g/mol. Its IUPAC name is N-(cyanomethyl)-N-(4-fluorophenyl)-2-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-(4-fluorophenyl)-2-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide
PubChem CID166418496
Molecular FormulaC16H15FN4O3S
Molecular Weight362.39 g/mol
Exact Mass362.08
IUPAC NameN-(cyanomethyl)-N-(4-fluorophenyl)-2-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide
SMILESCn1nc2c(c1C(=O)N(CC#N)c1ccc(F)cc1)CS(=O)(=O)CC2
InChIInChI=1S/C16H15FN4O3S/c1-20-15(13-10-25(23,24)9-6-14(13)19-20)16(22)21(8-7-18)12-4-2-11(17)3-5-12/h2-5H,6,8-10H2,1H3
InChIKeyFJFUNWRIVQZKBR-UHFFFAOYSA-N
XLogP1.20
TPSA96.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-(4-fluorophenyl)-2-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide?
The IUPAC name of N-(cyanomethyl)-N-(4-fluorophenyl)-2-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide (CID 166418496) is N-(cyanomethyl)-N-(4-fluorophenyl)-2-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-N-(4-fluorophenyl)-2-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide?
The canonical SMILES for N-(cyanomethyl)-N-(4-fluorophenyl)-2-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide is Cn1nc2c(c1C(=O)N(CC#N)c1ccc(F)cc1)CS(=O)(=O)CC2.
What is the InChIKey of N-(cyanomethyl)-N-(4-fluorophenyl)-2-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide?
The InChIKey is FJFUNWRIVQZKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O3S/c1-20-15(13-10-25(23,24)9-6-14(13)19-20)16(22)21(8-7-18)12-4-2-11(17)3-5-12/h2-5H,6,8-10H2,1H3.
What are the key properties of N-(cyanomethyl)-N-(4-fluorophenyl)-2-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide?
N-(cyanomethyl)-N-(4-fluorophenyl)-2-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide has a molecular weight of 362.39 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-(4-fluorophenyl)-2-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide is sourced from PubChem (CID 166418496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).