[5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone

C14H19N5OS — CID 42196642

IUPAC[5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESCc1cc(C)n(Cc2cc(C(=O)N3CCSCC3)n[nH]2)n1
InChIInChI=1S/C14H19N5OS/c1-10-7-11(2)19(17-10)9-12-8-13(16-15-12)14(20)18-3-5-21-6-4-18/h7-8H,3-6,9H2,1-2H3,(H,15,16)
InChIKeyKYTIGJYOJKMCAR-UHFFFAOYSA-N
MW305.41 g/mol
LogP1.46
Rot. Bonds3

About [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone

[5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 42196642) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID42196642
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name[5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESCc1cc(C)n(Cc2cc(C(=O)N3CCSCC3)n[nH]2)n1
InChIInChI=1S/C14H19N5OS/c1-10-7-11(2)19(17-10)9-12-8-13(16-15-12)14(20)18-3-5-21-6-4-18/h7-8H,3-6,9H2,1-2H3,(H,15,16)
InChIKeyKYTIGJYOJKMCAR-UHFFFAOYSA-N
XLogP1.46
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone (CID 42196642) is [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone is Cc1cc(C)n(Cc2cc(C(=O)N3CCSCC3)n[nH]2)n1.
What is the InChIKey of [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is KYTIGJYOJKMCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-10-7-11(2)19(17-10)9-12-8-13(16-15-12)14(20)18-3-5-21-6-4-18/h7-8H,3-6,9H2,1-2H3,(H,15,16).
What are the key properties of [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone?
[5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 305.41 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 42196642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).