(3S)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylpiperazine

C12H22N4 — CID 103918004

IUPAC(3S)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylpiperazine
SMILESCCc1nn(C)cc1CN1CCN[C@@H](C)C1
InChIInChI=1S/C12H22N4/c1-4-12-11(8-15(3)14-12)9-16-6-5-13-10(2)7-16/h8,10,13H,4-7,9H2,1-3H3/t10-/m0/s1
InChIKeyKHCZVVFNECEOIP-JTQLQIEISA-N
MW222.34 g/mol
LogP0.78
Rot. Bonds3

About (3S)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylpiperazine

(3S)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylpiperazine (PubChem CID 103918004) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is (3S)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylpiperazine
PubChem CID103918004
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name(3S)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylpiperazine
SMILESCCc1nn(C)cc1CN1CCN[C@@H](C)C1
InChIInChI=1S/C12H22N4/c1-4-12-11(8-15(3)14-12)9-16-6-5-13-10(2)7-16/h8,10,13H,4-7,9H2,1-3H3/t10-/m0/s1
InChIKeyKHCZVVFNECEOIP-JTQLQIEISA-N
XLogP0.78
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,7aS)-6-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103918281
6-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678610
1-(azetidin-3-yl)-4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]piperazine
CID 112670015
N-cyclopropyl-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-3-amine
CID 112672079
1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidin-3-amine
CID 112672077
(3S)-3-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperazine
CID 103885638
(3S)-3-methyl-1-[(1-methyltriazol-4-yl)methyl]piperazine
CID 103885719
(3R)-3-methyl-1-[(1-methyltriazol-4-yl)methyl]piperazine
CID 103885940
(3R)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperazine
CID 104975653
N-[[1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine
CID 115990267
1-[1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]pyrrolidin-2-one
CID 75515986
(3R)-3-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazine
CID 130644711

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylpiperazine (CID 103918004) is (3S)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylpiperazine is CCc1nn(C)cc1CN1CCN[C@@H](C)C1.
What is the InChIKey of (3S)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylpiperazine?
The InChIKey is KHCZVVFNECEOIP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N4/c1-4-12-11(8-15(3)14-12)9-16-6-5-13-10(2)7-16/h8,10,13H,4-7,9H2,1-3H3/t10-/m0/s1.
What are the key properties of (3S)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylpiperazine?
(3S)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylpiperazine has a molecular weight of 222.34 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylpiperazine is sourced from PubChem (CID 103918004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).