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

C11H18N4S — CID 63756692

IUPAC1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(N2CCC(C)C2)c1C(N)=S
InChIInChI=1S/C11H18N4S/c1-7-4-5-15(6-7)11-9(10(12)16)8(2)13-14(11)3/h7H,4-6H2,1-3H3,(H2,12,16)
InChIKeyGKJXTIVXBXSGBT-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.21
Rot. Bonds2

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

1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole-4-carbothioamide (PubChem CID 63756692) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole-4-carbothioamide
PubChem CID63756692
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(N2CCC(C)C2)c1C(N)=S
InChIInChI=1S/C11H18N4S/c1-7-4-5-15(6-7)11-9(10(12)16)8(2)13-14(11)3/h7H,4-6H2,1-3H3,(H2,12,16)
InChIKeyGKJXTIVXBXSGBT-UHFFFAOYSA-N
XLogP1.21
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-hydroxypiperidin-1-yl)-1,3-dimethylpyrazole-4-carbothioamide
CID 63756175
5-[3-(methoxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide
CID 64598322
5-[4-(dimethylamino)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbothioamide
CID 63757044
5-(4-methoxypiperidin-1-yl)-1,3-dimethylpyrazole-4-carbothioamide
CID 63757042
1,3-dimethyl-5-pyrrolidin-1-ylpyrazole-4-carbothioamide
CID 63757362
1,3-dimethyl-5-(3-morpholin-4-ylpyrrolidin-1-yl)pyrazole-4-carbothioamide
CID 63757257
1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazol-4-amine
CID 61225576
1,3-dimethyl-5-(3-methylpiperidin-1-yl)pyrazole-4-carboximidamide
CID 63752202
1-(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)-N-methylpiperidine-3-carboxamide
CID 103195947
4-(bromomethyl)-1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole
CID 107080851
1-(4-carbamoyl-1,3-dimethylpyrazol-5-yl)piperidine-3-carboxylic acid
CID 63756447
5-(3-hydroxypyrrolidin-1-yl)-1,3-dimethylpyrazole-4-carboximidamide
CID 63751371

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole-4-carbothioamide (CID 63756692) is 1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole-4-carbothioamide is Cc1nn(C)c(N2CCC(C)C2)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole-4-carbothioamide?
The InChIKey is GKJXTIVXBXSGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-7-4-5-15(6-7)11-9(10(12)16)8(2)13-14(11)3/h7H,4-6H2,1-3H3,(H2,12,16).
What are the key properties of 1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole-4-carbothioamide?
1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole-4-carbothioamide has a molecular weight of 238.36 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole-4-carbothioamide is sourced from PubChem (CID 63756692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).