1,3-dimethyl-5-(3-morpholin-4-ylpyrrolidin-1-yl)pyrazole-4-carbothioamide

C14H23N5OS — CID 63757257

IUPAC1,3-dimethyl-5-(3-morpholin-4-ylpyrrolidin-1-yl)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(N2CCC(N3CCOCC3)C2)c1C(N)=S
InChIInChI=1S/C14H23N5OS/c1-10-12(13(15)21)14(17(2)16-10)19-4-3-11(9-19)18-5-7-20-8-6-18/h11H,3-9H2,1-2H3,(H2,15,21)
InChIKeyKLPZSYJWMKVQAS-UHFFFAOYSA-N
MW309.44 g/mol
LogP0.27
Rot. Bonds3

About 1,3-dimethyl-5-(3-morpholin-4-ylpyrrolidin-1-yl)pyrazole-4-carbothioamide

1,3-dimethyl-5-(3-morpholin-4-ylpyrrolidin-1-yl)pyrazole-4-carbothioamide (PubChem CID 63757257) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3-morpholin-4-ylpyrrolidin-1-yl)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(3-morpholin-4-ylpyrrolidin-1-yl)pyrazole-4-carbothioamide
PubChem CID63757257
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC Name1,3-dimethyl-5-(3-morpholin-4-ylpyrrolidin-1-yl)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(N2CCC(N3CCOCC3)C2)c1C(N)=S
InChIInChI=1S/C14H23N5OS/c1-10-12(13(15)21)14(17(2)16-10)19-4-3-11(9-19)18-5-7-20-8-6-18/h11H,3-9H2,1-2H3,(H2,15,21)
InChIKeyKLPZSYJWMKVQAS-UHFFFAOYSA-N
XLogP0.27
TPSA59.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 50.27
H-Bond Donors ≤ 51
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 1,3-dimethyl-5-(3-morpholin-4-ylpyrrolidin-1-yl)pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-(3-morpholin-4-ylpyrrolidin-1-yl)pyrazole-4-carbothioamide (CID 63757257) is 1,3-dimethyl-5-(3-morpholin-4-ylpyrrolidin-1-yl)pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-(3-morpholin-4-ylpyrrolidin-1-yl)pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-(3-morpholin-4-ylpyrrolidin-1-yl)pyrazole-4-carbothioamide is Cc1nn(C)c(N2CCC(N3CCOCC3)C2)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-(3-morpholin-4-ylpyrrolidin-1-yl)pyrazole-4-carbothioamide?
The InChIKey is KLPZSYJWMKVQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-10-12(13(15)21)14(17(2)16-10)19-4-3-11(9-19)18-5-7-20-8-6-18/h11H,3-9H2,1-2H3,(H2,15,21).
What are the key properties of 1,3-dimethyl-5-(3-morpholin-4-ylpyrrolidin-1-yl)pyrazole-4-carbothioamide?
1,3-dimethyl-5-(3-morpholin-4-ylpyrrolidin-1-yl)pyrazole-4-carbothioamide has a molecular weight of 309.44 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3-morpholin-4-ylpyrrolidin-1-yl)pyrazole-4-carbothioamide is sourced from PubChem (CID 63757257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).