1-ethyl-3-methyl-5-N-(thian-4-ylmethyl)pyrazole-4,5-diamine

C12H22N4S — CID 113487270

IUPAC1-ethyl-3-methyl-5-N-(thian-4-ylmethyl)pyrazole-4,5-diamine
SMILESCCn1nc(C)c(N)c1NCC1CCSCC1
InChIInChI=1S/C12H22N4S/c1-3-16-12(11(13)9(2)15-16)14-8-10-4-6-17-7-5-10/h10,14H,3-8,13H2,1-2H3
InChIKeyKIMNOZYRJGGFSO-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.35
Rot. Bonds4

About 1-ethyl-3-methyl-5-N-(thian-4-ylmethyl)pyrazole-4,5-diamine

1-ethyl-3-methyl-5-N-(thian-4-ylmethyl)pyrazole-4,5-diamine (PubChem CID 113487270) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-ethyl-3-methyl-5-N-(thian-4-ylmethyl)pyrazole-4,5-diamine.

Molecular Properties

Compound Name1-ethyl-3-methyl-5-N-(thian-4-ylmethyl)pyrazole-4,5-diamine
PubChem CID113487270
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name1-ethyl-3-methyl-5-N-(thian-4-ylmethyl)pyrazole-4,5-diamine
SMILESCCn1nc(C)c(N)c1NCC1CCSCC1
InChIInChI=1S/C12H22N4S/c1-3-16-12(11(13)9(2)15-16)14-8-10-4-6-17-7-5-10/h10,14H,3-8,13H2,1-2H3
InChIKeyKIMNOZYRJGGFSO-UHFFFAOYSA-N
XLogP2.35
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(2-cyclopentylethyl)-1-ethyl-3-methylpyrazole-4,5-diamine
CID 66011257
5-N-(2-ethoxyethyl)-1-ethyl-3-methylpyrazole-4,5-diamine
CID 66012621
5-N-(2-butoxyethyl)-1-ethyl-3-methylpyrazole-4,5-diamine
CID 66012649
1-ethyl-3-methyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine
CID 66012005
5-N-(2,2-difluoroethyl)-1-ethyl-3-methylpyrazole-4,5-diamine
CID 115405464
1-ethyl-3-methyl-5-N-(3-methylbutyl)pyrazole-4,5-diamine
CID 66011030
5-N-(cyclopentylmethyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
CID 66027739
3-[[(4-amino-1-ethyl-3-methylpyrazol-5-yl)amino]methyl]pentan-3-ol
CID 66012284
5-N-[2-(cyclopenten-1-yl)ethyl]-1-ethyl-3-methylpyrazole-4,5-diamine
CID 106166404
5-N-(1-cyclohexylethyl)-1-ethyl-3-methylpyrazole-4,5-diamine
CID 66011682
1-ethyl-3-methyl-5-N-(1,3-thiazol-2-ylmethyl)pyrazole-4,5-diamine
CID 66013608
1-ethyl-3-methyl-5-N-(4-methylpentyl)pyrazole-4,5-diamine
CID 66012859

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-5-N-(thian-4-ylmethyl)pyrazole-4,5-diamine?
The IUPAC name of 1-ethyl-3-methyl-5-N-(thian-4-ylmethyl)pyrazole-4,5-diamine (CID 113487270) is 1-ethyl-3-methyl-5-N-(thian-4-ylmethyl)pyrazole-4,5-diamine.
What is the SMILES notation for 1-ethyl-3-methyl-5-N-(thian-4-ylmethyl)pyrazole-4,5-diamine?
The canonical SMILES for 1-ethyl-3-methyl-5-N-(thian-4-ylmethyl)pyrazole-4,5-diamine is CCn1nc(C)c(N)c1NCC1CCSCC1.
What is the InChIKey of 1-ethyl-3-methyl-5-N-(thian-4-ylmethyl)pyrazole-4,5-diamine?
The InChIKey is KIMNOZYRJGGFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-3-16-12(11(13)9(2)15-16)14-8-10-4-6-17-7-5-10/h10,14H,3-8,13H2,1-2H3.
What are the key properties of 1-ethyl-3-methyl-5-N-(thian-4-ylmethyl)pyrazole-4,5-diamine?
1-ethyl-3-methyl-5-N-(thian-4-ylmethyl)pyrazole-4,5-diamine has a molecular weight of 254.40 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-5-N-(thian-4-ylmethyl)pyrazole-4,5-diamine is sourced from PubChem (CID 113487270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).