1-(2-methylpropyl)-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide

C11H15N5O2S — CID 99797717

IUPAC1-(2-methylpropyl)-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide
SMILESCC(C)Cn1cc(C(=O)NCc2n[nH]c(=S)o2)cn1
InChIInChI=1S/C11H15N5O2S/c1-7(2)5-16-6-8(3-13-16)10(17)12-4-9-14-15-11(19)18-9/h3,6-7H,4-5H2,1-2H3,(H,12,17)(H,15,19)
InChIKeyPUHXJNXRLBXUBY-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.51
Rot. Bonds5

About 1-(2-methylpropyl)-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide

1-(2-methylpropyl)-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide (PubChem CID 99797717) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 1-(2-methylpropyl)-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-methylpropyl)-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide
PubChem CID99797717
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Name1-(2-methylpropyl)-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide
SMILESCC(C)Cn1cc(C(=O)NCc2n[nH]c(=S)o2)cn1
InChIInChI=1S/C11H15N5O2S/c1-7(2)5-16-6-8(3-13-16)10(17)12-4-9-14-15-11(19)18-9/h3,6-7H,4-5H2,1-2H3,(H,12,17)(H,15,19)
InChIKeyPUHXJNXRLBXUBY-UHFFFAOYSA-N
XLogP1.51
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(2-methylpropyl)-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide (CID 99797717) is 1-(2-methylpropyl)-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-methylpropyl)-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-methylpropyl)-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide is CC(C)Cn1cc(C(=O)NCc2n[nH]c(=S)o2)cn1.
What is the InChIKey of 1-(2-methylpropyl)-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is PUHXJNXRLBXUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-7(2)5-16-6-8(3-13-16)10(17)12-4-9-14-15-11(19)18-9/h3,6-7H,4-5H2,1-2H3,(H,12,17)(H,15,19).
What are the key properties of 1-(2-methylpropyl)-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide?
1-(2-methylpropyl)-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 281.34 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 99797717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).