3-[[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride

C14H28Cl2N4O — CID 154894218

IUPAC3-[[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride
SMILESCCn1nc(C)c(CCNCC2(O)CCNC2)c1C.Cl.Cl
InChIInChI=1S/C14H26N4O.2ClH/c1-4-18-12(3)13(11(2)17-18)5-7-15-9-14(19)6-8-16-10-14;;/h15-16,19H,4-10H2,1-3H3;2*1H
InChIKeyGCRMMVYZSNIONV-UHFFFAOYSA-N
MW339.31 g/mol
LogP1.22
Rot. Bonds6

About 3-[[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride

3-[[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride (PubChem CID 154894218) has the molecular formula C14H28Cl2N4O and a molecular weight of 339.31 g/mol. Its IUPAC name is 3-[[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name3-[[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride
PubChem CID154894218
Molecular FormulaC14H28Cl2N4O
Molecular Weight339.31 g/mol
Exact Mass338.16
IUPAC Name3-[[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride
SMILESCCn1nc(C)c(CCNCC2(O)CCNC2)c1C.Cl.Cl
InChIInChI=1S/C14H26N4O.2ClH/c1-4-18-12(3)13(11(2)17-18)5-7-15-9-14(19)6-8-16-10-14;;/h15-16,19H,4-10H2,1-3H3;2*1H
InChIKeyGCRMMVYZSNIONV-UHFFFAOYSA-N
XLogP1.22
TPSA62.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]methyl]pyrrolidin-3-ol
CID 95895160
1-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol
CID 111104684
(3R)-3-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propylamino]methyl]pyrrolidin-3-ol
CID 95893861
3-[[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidin-3-ol
CID 70786098
N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]propan-2-amine
CID 63106195
1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]piperazine
CID 23005910
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-fluoropiperidine-4-carboxamide
CID 167870261
3-[[2-(2-chlorophenyl)ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride
CID 154924889
2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanamine;hydrochloride
CID 71755396
N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]cyclopentanamine
CID 63106366
2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120906461
2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 63106546

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride?
The IUPAC name of 3-[[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride (CID 154894218) is 3-[[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride.
What is the SMILES notation for 3-[[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride?
The canonical SMILES for 3-[[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride is CCn1nc(C)c(CCNCC2(O)CCNC2)c1C.Cl.Cl.
What is the InChIKey of 3-[[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride?
The InChIKey is GCRMMVYZSNIONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O.2ClH/c1-4-18-12(3)13(11(2)17-18)5-7-15-9-14(19)6-8-16-10-14;;/h15-16,19H,4-10H2,1-3H3;2*1H.
What are the key properties of 3-[[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride?
3-[[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride has a molecular weight of 339.31 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride is sourced from PubChem (CID 154894218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).