3-methyl-1-propan-2-yl-5-N-(thiolan-2-ylmethyl)pyrazole-4,5-diamine

C12H22N4S — CID 80584905

IUPAC3-methyl-1-propan-2-yl-5-N-(thiolan-2-ylmethyl)pyrazole-4,5-diamine
SMILESCc1nn(C(C)C)c(NCC2CCCS2)c1N
InChIInChI=1S/C12H22N4S/c1-8(2)16-12(11(13)9(3)15-16)14-7-10-5-4-6-17-10/h8,10,14H,4-7,13H2,1-3H3
InChIKeyBFRLCZSIBNNZHK-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.66
Rot. Bonds4

About 3-methyl-1-propan-2-yl-5-N-(thiolan-2-ylmethyl)pyrazole-4,5-diamine

3-methyl-1-propan-2-yl-5-N-(thiolan-2-ylmethyl)pyrazole-4,5-diamine (PubChem CID 80584905) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-methyl-1-propan-2-yl-5-N-(thiolan-2-ylmethyl)pyrazole-4,5-diamine.

Molecular Properties

Compound Name3-methyl-1-propan-2-yl-5-N-(thiolan-2-ylmethyl)pyrazole-4,5-diamine
PubChem CID80584905
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name3-methyl-1-propan-2-yl-5-N-(thiolan-2-ylmethyl)pyrazole-4,5-diamine
SMILESCc1nn(C(C)C)c(NCC2CCCS2)c1N
InChIInChI=1S/C12H22N4S/c1-8(2)16-12(11(13)9(3)15-16)14-7-10-5-4-6-17-10/h8,10,14H,4-7,13H2,1-3H3
InChIKeyBFRLCZSIBNNZHK-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(cyclopentylmethyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
CID 66027739
5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
CID 66028931
5-N-cyclooctyl-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
CID 66027336
1,3-dimethyl-5-(thiolan-2-ylmethylamino)pyrazole-4-carbothioamide
CID 80585623
1-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]propan-2-ol
CID 66029672
5-N-[2-(azepan-1-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
CID 66027942
3-methyl-5-N-(2-methylprop-2-enyl)-1-propan-2-ylpyrazole-4,5-diamine
CID 114615272
5-N-tert-butyl-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
CID 66028498
3-methyl-5-N-(2-methyl-3-methylsulfanylpropyl)-1-propan-2-ylpyrazole-4,5-diamine
CID 66023712
5-N-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
CID 66029264
4-methyl-1-propan-2-yl-N-(thian-2-ylmethyl)imidazol-2-amine
CID 106577137
3-methyl-5-N-(3-methylsulfinylpropyl)-1-propan-2-ylpyrazole-4,5-diamine
CID 113487227

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propan-2-yl-5-N-(thiolan-2-ylmethyl)pyrazole-4,5-diamine?
The IUPAC name of 3-methyl-1-propan-2-yl-5-N-(thiolan-2-ylmethyl)pyrazole-4,5-diamine (CID 80584905) is 3-methyl-1-propan-2-yl-5-N-(thiolan-2-ylmethyl)pyrazole-4,5-diamine.
What is the SMILES notation for 3-methyl-1-propan-2-yl-5-N-(thiolan-2-ylmethyl)pyrazole-4,5-diamine?
The canonical SMILES for 3-methyl-1-propan-2-yl-5-N-(thiolan-2-ylmethyl)pyrazole-4,5-diamine is Cc1nn(C(C)C)c(NCC2CCCS2)c1N.
What is the InChIKey of 3-methyl-1-propan-2-yl-5-N-(thiolan-2-ylmethyl)pyrazole-4,5-diamine?
The InChIKey is BFRLCZSIBNNZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-8(2)16-12(11(13)9(3)15-16)14-7-10-5-4-6-17-10/h8,10,14H,4-7,13H2,1-3H3.
What are the key properties of 3-methyl-1-propan-2-yl-5-N-(thiolan-2-ylmethyl)pyrazole-4,5-diamine?
3-methyl-1-propan-2-yl-5-N-(thiolan-2-ylmethyl)pyrazole-4,5-diamine has a molecular weight of 254.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-yl-5-N-(thiolan-2-ylmethyl)pyrazole-4,5-diamine is sourced from PubChem (CID 80584905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).