2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylsulfanylbutan-1-ol

C11H21N3OS — CID 115711495

IUPAC2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylsulfanylbutan-1-ol
SMILESCCn1cc(CNC(CO)CCSC)cn1
InChIInChI=1S/C11H21N3OS/c1-3-14-8-10(7-13-14)6-12-11(9-15)4-5-16-2/h7-8,11-12,15H,3-6,9H2,1-2H3
InChIKeyDHQDMVKAKIXDAE-UHFFFAOYSA-N
MW243.38 g/mol
LogP1.11
Rot. Bonds8

About 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylsulfanylbutan-1-ol

2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylsulfanylbutan-1-ol (PubChem CID 115711495) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylsulfanylbutan-1-ol
PubChem CID115711495
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylsulfanylbutan-1-ol
SMILESCCn1cc(CNC(CO)CCSC)cn1
InChIInChI=1S/C11H21N3OS/c1-3-14-8-10(7-13-14)6-12-11(9-15)4-5-16-2/h7-8,11-12,15H,3-6,9H2,1-2H3
InChIKeyDHQDMVKAKIXDAE-UHFFFAOYSA-N
XLogP1.11
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-1-(1-ethylpyrazol-4-yl)-4-methylsulfanylbutan-2-amine
CID 105114746
2-[(1-ethylpyrazol-4-yl)methylamino]-3-phenylpropan-1-ol
CID 63261204
N-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanylethanamine
CID 63966878
3-[(1-ethylpyrazol-4-yl)methylamino]butan-1-ol
CID 78998031
(2S)-2-acetamido-N-[(1-ethylpyrazol-4-yl)methyl]-4-methylsulfanylbutanamide
CID 77098104
N-[(1-ethylpyrazol-4-yl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65049198
1-(1-ethylpyrazol-4-yl)-3-methylsulfanyl-N-propylpropan-1-amine
CID 105108864
4-methylsulfanyl-2-(1,3-thiazol-5-ylmethylamino)butan-1-ol
CID 115732846
N-[(1-ethylpyrazol-4-yl)methyl]-1,1-dimethoxypropan-2-amine
CID 103569367
1-(1-ethyl-5-methylpyrazol-4-yl)-N-[(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 19625638
3-[[(1-ethylpyrazol-4-yl)methylamino]methyl]hexan-1-ol
CID 113244969
methyl (2S)-2-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbutanoate
CID 94358808

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylsulfanylbutan-1-ol?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylsulfanylbutan-1-ol (CID 115711495) is 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylsulfanylbutan-1-ol?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylsulfanylbutan-1-ol is CCn1cc(CNC(CO)CCSC)cn1.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylsulfanylbutan-1-ol?
The InChIKey is DHQDMVKAKIXDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-3-14-8-10(7-13-14)6-12-11(9-15)4-5-16-2/h7-8,11-12,15H,3-6,9H2,1-2H3.
What are the key properties of 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylsulfanylbutan-1-ol?
2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylsulfanylbutan-1-ol has a molecular weight of 243.38 g/mol, XLogP of 1.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 115711495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).