2-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane

C16H22N4S — CID 97472772

IUPAC2-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane
SMILESCn1cc(CN2CC3(CCN(Cc4ccsc4)C3)C2)cn1
InChIInChI=1S/C16H22N4S/c1-18-7-15(6-17-18)9-20-12-16(13-20)3-4-19(11-16)8-14-2-5-21-10-14/h2,5-7,10H,3-4,8-9,11-13H2,1H3
InChIKeyYLSRIVOVFLWGFG-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.19
Rot. Bonds4

About 2-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane

2-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane (PubChem CID 97472772) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane
PubChem CID97472772
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name2-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane
SMILESCn1cc(CN2CC3(CCN(Cc4ccsc4)C3)C2)cn1
InChIInChI=1S/C16H22N4S/c1-18-7-15(6-17-18)9-20-12-16(13-20)3-4-19(11-16)8-14-2-5-21-10-14/h2,5-7,10H,3-4,8-9,11-13H2,1H3
InChIKeyYLSRIVOVFLWGFG-UHFFFAOYSA-N
XLogP2.19
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-N'-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-N'-(3-thienylmethyl)ethane-1,2-diamine
CID 46986262
7-[(1-Methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane
CID 97392900
7-[(1-Methylpyrazol-4-yl)methyl]-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 118746396
1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(3-thienylmethyl)methanamine
CID 50964030
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CID 50967142
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(3-thienylmethyl)propan-2-amine
CID 50968678
(3aR,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 125188104
1-(Thiophen-3-ylmethyl)pyrazole
CID 63812394
1,4-Dimethylpyrazole;3-methylthiophene;propane
CID 160258243
1-Methylpyrazole;1-propan-2-ylpyrrolidine;thiophene
CID 174964887
N-[(1-methylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine
CID 19626509
N-[(1-ethylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine
CID 19626548

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane (CID 97472772) is 2-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane is Cn1cc(CN2CC3(CCN(Cc4ccsc4)C3)C2)cn1.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane?
The InChIKey is YLSRIVOVFLWGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-18-7-15(6-17-18)9-20-12-16(13-20)3-4-19(11-16)8-14-2-5-21-10-14/h2,5-7,10H,3-4,8-9,11-13H2,1H3.
What are the key properties of 2-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane?
2-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane has a molecular weight of 302.45 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane is sourced from PubChem (CID 97472772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).