1-(2-aminoethyl)-3,5-dimethyl-N-propan-2-ylpyrazol-4-amine;2,2,2-trifluoroacetaldehyde

C12H21F3N4O — CID 160733750

IUPAC1-(2-aminoethyl)-3,5-dimethyl-N-propan-2-ylpyrazol-4-amine;2,2,2-trifluoroacetaldehyde
SMILESCc1nn(CCN)c(C)c1NC(C)C.O=CC(F)(F)F
InChIInChI=1S/C10H20N4.C2HF3O/c1-7(2)12-10-8(3)13-14(6-5-11)9(10)4;3-2(4,5)1-6/h7,12H,5-6,11H2,1-4H3;1H
InChIKeyRURJIHRCAUWWEA-UHFFFAOYSA-N
MW294.32 g/mol
LogP2.03
Rot. Bonds4

About 1-(2-aminoethyl)-3,5-dimethyl-N-propan-2-ylpyrazol-4-amine;2,2,2-trifluoroacetaldehyde

1-(2-aminoethyl)-3,5-dimethyl-N-propan-2-ylpyrazol-4-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 160733750) has the molecular formula C12H21F3N4O and a molecular weight of 294.32 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3,5-dimethyl-N-propan-2-ylpyrazol-4-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name1-(2-aminoethyl)-3,5-dimethyl-N-propan-2-ylpyrazol-4-amine;2,2,2-trifluoroacetaldehyde
PubChem CID160733750
Molecular FormulaC12H21F3N4O
Molecular Weight294.32 g/mol
Exact Mass294.17
IUPAC Name1-(2-aminoethyl)-3,5-dimethyl-N-propan-2-ylpyrazol-4-amine;2,2,2-trifluoroacetaldehyde
SMILESCc1nn(CCN)c(C)c1NC(C)C.O=CC(F)(F)F
InChIInChI=1S/C10H20N4.C2HF3O/c1-7(2)12-10-8(3)13-14(6-5-11)9(10)4;3-2(4,5)1-6/h7,12H,5-6,11H2,1-4H3;1H
InChIKeyRURJIHRCAUWWEA-UHFFFAOYSA-N
XLogP2.03
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanamine
CID 19616349
2-[4-(1-methoxyethyl)-3,5-dimethylpyrazol-1-yl]ethanamine
CID 102543541
1,3,5-trimethyl-N-(4,4,4-trifluorobutan-2-yl)pyrazol-4-amine
CID 115927517
N-[[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 80693701
1-(2-aminoethyl)-N-(3-methoxy-2-methylpropyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 106050761
1-(2-aminoethyl)-N-(cyclopentylmethyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 106026848
N-(1-cyclopropylpropan-2-yl)-1-ethyl-3,5-dimethylpyrazol-4-amine
CID 115929501
1-(2-aminoethyl)-N-(2-methoxy-2-methylpropyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 106079977
1-[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]ethanol
CID 80693840
2-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propane-1,2-diamine
CID 103389327
1-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;dihydrochloride
CID 129052683
1-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;ethane
CID 145298054

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3,5-dimethyl-N-propan-2-ylpyrazol-4-amine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 1-(2-aminoethyl)-3,5-dimethyl-N-propan-2-ylpyrazol-4-amine;2,2,2-trifluoroacetaldehyde (CID 160733750) is 1-(2-aminoethyl)-3,5-dimethyl-N-propan-2-ylpyrazol-4-amine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 1-(2-aminoethyl)-3,5-dimethyl-N-propan-2-ylpyrazol-4-amine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 1-(2-aminoethyl)-3,5-dimethyl-N-propan-2-ylpyrazol-4-amine;2,2,2-trifluoroacetaldehyde is Cc1nn(CCN)c(C)c1NC(C)C.O=CC(F)(F)F.
What is the InChIKey of 1-(2-aminoethyl)-3,5-dimethyl-N-propan-2-ylpyrazol-4-amine;2,2,2-trifluoroacetaldehyde?
The InChIKey is RURJIHRCAUWWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4.C2HF3O/c1-7(2)12-10-8(3)13-14(6-5-11)9(10)4;3-2(4,5)1-6/h7,12H,5-6,11H2,1-4H3;1H.
What are the key properties of 1-(2-aminoethyl)-3,5-dimethyl-N-propan-2-ylpyrazol-4-amine;2,2,2-trifluoroacetaldehyde?
1-(2-aminoethyl)-3,5-dimethyl-N-propan-2-ylpyrazol-4-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 294.32 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3,5-dimethyl-N-propan-2-ylpyrazol-4-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160733750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).