4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxybutanal

C15H19N3O2 — CID 145228971

IUPAC4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxybutanal
SMILESCNc1c(C)c(OCCCC=O)nn1-c1ccccc1
InChIInChI=1S/C15H19N3O2/c1-12-14(16-2)18(13-8-4-3-5-9-13)17-15(12)20-11-7-6-10-19/h3-5,8-10,16H,6-7,11H2,1-2H3
InChIKeyNEVLNPAQJYYKBJ-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.58
Rot. Bonds7

About 4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxybutanal

4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxybutanal (PubChem CID 145228971) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxybutanal.

Molecular Properties

Compound Name4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxybutanal
PubChem CID145228971
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxybutanal
SMILESCNc1c(C)c(OCCCC=O)nn1-c1ccccc1
InChIInChI=1S/C15H19N3O2/c1-12-14(16-2)18(13-8-4-3-5-9-13)17-15(12)20-11-7-6-10-19/h3-5,8-10,16H,6-7,11H2,1-2H3
InChIKeyNEVLNPAQJYYKBJ-UHFFFAOYSA-N
XLogP2.58
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butane;formamide;4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxy-1-(4-methylpiperazin-1-yl)butan-1-one
CID 145229102
1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-methylurea
CID 126548143
phenyl N-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]carbamate
CID 118128540
[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 71041411
N,4-dimethyl-3-[(2Z,4E)-octa-2,4-dien-4-yl]-1-phenylpyrazol-5-amine
CID 134567678
phenyl N-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]carbamate
CID 89189178
1-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)-3-methylurea
CID 123778473
3-(2-ethylpyrimidin-5-yl)-N,4-dimethyl-1-phenylpyrazol-5-amine
CID 142337220
formamide;[4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]-2-pyridinyl]methanol
CID 145228703
acetylene;1,2-difluorobenzene;N,4-dimethyl-3-(1-methylazetidin-3-yl)oxy-1-phenylpyrazol-5-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide
CID 145228802
[4-chloro-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]carbamic acid
CID 118128874
3-[(dimethylamino)methyl]-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridine-2-carbaldehyde;ethenamine
CID 145228401

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxybutanal?
The IUPAC name of 4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxybutanal (CID 145228971) is 4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxybutanal.
What is the SMILES notation for 4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxybutanal?
The canonical SMILES for 4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxybutanal is CNc1c(C)c(OCCCC=O)nn1-c1ccccc1.
What is the InChIKey of 4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxybutanal?
The InChIKey is NEVLNPAQJYYKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-12-14(16-2)18(13-8-4-3-5-9-13)17-15(12)20-11-7-6-10-19/h3-5,8-10,16H,6-7,11H2,1-2H3.
What are the key properties of 4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxybutanal?
4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxybutanal has a molecular weight of 273.34 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxybutanal is sourced from PubChem (CID 145228971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).