N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine

C12H20F3N3 — CID 50979543

IUPACN-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine
SMILESCc1n[nH]c(C)c1CCCNC(C)CC(F)(F)F
InChIInChI=1S/C12H20F3N3/c1-8(7-12(13,14)15)16-6-4-5-11-9(2)17-18-10(11)3/h8,16H,4-7H2,1-3H3,(H,17,18)
InChIKeySPXFEYXQYQPIGN-UHFFFAOYSA-N
MW263.31 g/mol
LogP2.89
Rot. Bonds6

About N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine

N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine (PubChem CID 50979543) has the molecular formula C12H20F3N3 and a molecular weight of 263.31 g/mol. Its IUPAC name is N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound NameN-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine
PubChem CID50979543
Molecular FormulaC12H20F3N3
Molecular Weight263.31 g/mol
Exact Mass263.16
IUPAC NameN-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine
SMILESCc1n[nH]c(C)c1CCCNC(C)CC(F)(F)F
InChIInChI=1S/C12H20F3N3/c1-8(7-12(13,14)15)16-6-4-5-11-9(2)17-18-10(11)3/h8,16H,4-7H2,1-3H3,(H,17,18)
InChIKeySPXFEYXQYQPIGN-UHFFFAOYSA-N
XLogP2.89
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine;hydrochloride
CID 6603359
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine
CID 645354
4-Ethyl-3,5-dipropyl-1H-pyrazole
CID 586388
2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane
CID 71695369
3-(difluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridinedihydrochloride
CID 165657638
(3,5-dimethyl-1H-pyrazol-4-ylmethyl)isopropylammonium chloride monohydrate
CID 139060191
(2E)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,2-dimethylbut-2-en-1-amine
CID 50978581
(2S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine
CID 95225503
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-fluorocyclopentan-1-amine
CID 126775333
(2S)-1-(azepan-1-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]propan-2-amine
CID 164635296
trans-(1S,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluorocyclohexan-1-amine
CID 164643080
3-(trifluoromethyl)-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]pyrazole
CID 42643488

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine?
The IUPAC name of N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine (CID 50979543) is N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine is Cc1n[nH]c(C)c1CCCNC(C)CC(F)(F)F.
What is the InChIKey of N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine?
The InChIKey is SPXFEYXQYQPIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3/c1-8(7-12(13,14)15)16-6-4-5-11-9(2)17-18-10(11)3/h8,16H,4-7H2,1-3H3,(H,17,18).
What are the key properties of N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine?
N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine has a molecular weight of 263.31 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 50979543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).