4-amino-5-ethyl-N-(thian-2-ylmethyl)-1H-pyrazole-3-carboxamide

C12H20N4OS — CID 80596246

IUPAC4-amino-5-ethyl-N-(thian-2-ylmethyl)-1H-pyrazole-3-carboxamide
SMILESCCc1[nH]nc(C(=O)NCC2CCCCS2)c1N
InChIInChI=1S/C12H20N4OS/c1-2-9-10(13)11(16-15-9)12(17)14-7-8-5-3-4-6-18-8/h8H,2-7,13H2,1H3,(H,14,17)(H,15,16)
InChIKeySALHPBRIGUJCCV-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.57
Rot. Bonds4

About 4-amino-5-ethyl-N-(thian-2-ylmethyl)-1H-pyrazole-3-carboxamide

4-amino-5-ethyl-N-(thian-2-ylmethyl)-1H-pyrazole-3-carboxamide (PubChem CID 80596246) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 4-amino-5-ethyl-N-(thian-2-ylmethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-5-ethyl-N-(thian-2-ylmethyl)-1H-pyrazole-3-carboxamide
PubChem CID80596246
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name4-amino-5-ethyl-N-(thian-2-ylmethyl)-1H-pyrazole-3-carboxamide
SMILESCCc1[nH]nc(C(=O)NCC2CCCCS2)c1N
InChIInChI=1S/C12H20N4OS/c1-2-9-10(13)11(16-15-9)12(17)14-7-8-5-3-4-6-18-8/h8H,2-7,13H2,1H3,(H,14,17)(H,15,16)
InChIKeySALHPBRIGUJCCV-UHFFFAOYSA-N
XLogP1.57
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-ethyl-N-(thian-2-ylmethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-amino-5-ethyl-N-(thian-2-ylmethyl)-1H-pyrazole-3-carboxamide (CID 80596246) is 4-amino-5-ethyl-N-(thian-2-ylmethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-amino-5-ethyl-N-(thian-2-ylmethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-amino-5-ethyl-N-(thian-2-ylmethyl)-1H-pyrazole-3-carboxamide is CCc1[nH]nc(C(=O)NCC2CCCCS2)c1N.
What is the InChIKey of 4-amino-5-ethyl-N-(thian-2-ylmethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is SALHPBRIGUJCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-2-9-10(13)11(16-15-9)12(17)14-7-8-5-3-4-6-18-8/h8H,2-7,13H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 4-amino-5-ethyl-N-(thian-2-ylmethyl)-1H-pyrazole-3-carboxamide?
4-amino-5-ethyl-N-(thian-2-ylmethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 268.39 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-ethyl-N-(thian-2-ylmethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 80596246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).