4-amino-1-ethyl-3-methyl-N-(thiolan-2-ylmethyl)pyrazole-5-carboxamide

C12H20N4OS — CID 80585058

IUPAC4-amino-1-ethyl-3-methyl-N-(thiolan-2-ylmethyl)pyrazole-5-carboxamide
SMILESCCn1nc(C)c(N)c1C(=O)NCC1CCCS1
InChIInChI=1S/C12H20N4OS/c1-3-16-11(10(13)8(2)15-16)12(17)14-7-9-5-4-6-18-9/h9H,3-7,13H2,1-2H3,(H,14,17)
InChIKeyLSJAVVOKEQYYCF-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.42
Rot. Bonds4

About 4-amino-1-ethyl-3-methyl-N-(thiolan-2-ylmethyl)pyrazole-5-carboxamide

4-amino-1-ethyl-3-methyl-N-(thiolan-2-ylmethyl)pyrazole-5-carboxamide (PubChem CID 80585058) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 4-amino-1-ethyl-3-methyl-N-(thiolan-2-ylmethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-1-ethyl-3-methyl-N-(thiolan-2-ylmethyl)pyrazole-5-carboxamide
PubChem CID80585058
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name4-amino-1-ethyl-3-methyl-N-(thiolan-2-ylmethyl)pyrazole-5-carboxamide
SMILESCCn1nc(C)c(N)c1C(=O)NCC1CCCS1
InChIInChI=1S/C12H20N4OS/c1-3-16-11(10(13)8(2)15-16)12(17)14-7-9-5-4-6-18-9/h9H,3-7,13H2,1-2H3,(H,14,17)
InChIKeyLSJAVVOKEQYYCF-UHFFFAOYSA-N
XLogP1.42
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-ethyl-3-methyl-N-(thiolan-2-ylmethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-amino-1-ethyl-3-methyl-N-(thiolan-2-ylmethyl)pyrazole-5-carboxamide (CID 80585058) is 4-amino-1-ethyl-3-methyl-N-(thiolan-2-ylmethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-amino-1-ethyl-3-methyl-N-(thiolan-2-ylmethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-amino-1-ethyl-3-methyl-N-(thiolan-2-ylmethyl)pyrazole-5-carboxamide is CCn1nc(C)c(N)c1C(=O)NCC1CCCS1.
What is the InChIKey of 4-amino-1-ethyl-3-methyl-N-(thiolan-2-ylmethyl)pyrazole-5-carboxamide?
The InChIKey is LSJAVVOKEQYYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-3-16-11(10(13)8(2)15-16)12(17)14-7-9-5-4-6-18-9/h9H,3-7,13H2,1-2H3,(H,14,17).
What are the key properties of 4-amino-1-ethyl-3-methyl-N-(thiolan-2-ylmethyl)pyrazole-5-carboxamide?
4-amino-1-ethyl-3-methyl-N-(thiolan-2-ylmethyl)pyrazole-5-carboxamide has a molecular weight of 268.39 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-ethyl-3-methyl-N-(thiolan-2-ylmethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 80585058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).