N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-morpholin-4-ylpropan-1-amine

C13H21F3N4O — CID 122166325

IUPACN-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-morpholin-4-ylpropan-1-amine
SMILESCn1nc(C(F)(F)F)cc1CNCCCN1CCOCC1
InChIInChI=1S/C13H21F3N4O/c1-19-11(9-12(18-19)13(14,15)16)10-17-3-2-4-20-5-7-21-8-6-20/h9,17H,2-8,10H2,1H3
InChIKeyDLVHXJXNHFFEDU-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.25
Rot. Bonds6

About N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-morpholin-4-ylpropan-1-amine

N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-morpholin-4-ylpropan-1-amine (PubChem CID 122166325) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-morpholin-4-ylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-morpholin-4-ylpropan-1-amine
PubChem CID122166325
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC NameN-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-morpholin-4-ylpropan-1-amine
SMILESCn1nc(C(F)(F)F)cc1CNCCCN1CCOCC1
InChIInChI=1S/C13H21F3N4O/c1-19-11(9-12(18-19)13(14,15)16)10-17-3-2-4-20-5-7-21-8-6-20/h9,17H,2-8,10H2,1H3
InChIKeyDLVHXJXNHFFEDU-UHFFFAOYSA-N
XLogP1.25
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-morpholin-4-ylpropan-1-amine?
The IUPAC name of N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-morpholin-4-ylpropan-1-amine (CID 122166325) is N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-morpholin-4-ylpropan-1-amine.
What is the SMILES notation for N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-morpholin-4-ylpropan-1-amine?
The canonical SMILES for N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-morpholin-4-ylpropan-1-amine is Cn1nc(C(F)(F)F)cc1CNCCCN1CCOCC1.
What is the InChIKey of N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-morpholin-4-ylpropan-1-amine?
The InChIKey is DLVHXJXNHFFEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-19-11(9-12(18-19)13(14,15)16)10-17-3-2-4-20-5-7-21-8-6-20/h9,17H,2-8,10H2,1H3.
What are the key properties of N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-morpholin-4-ylpropan-1-amine?
N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-morpholin-4-ylpropan-1-amine has a molecular weight of 306.33 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-morpholin-4-ylpropan-1-amine is sourced from PubChem (CID 122166325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).