N-(2-fluoro-5-methylphenyl)-N'-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N'-methylbutanediamide

C18H23FN4O3 — CID 46987933

IUPACN-(2-fluoro-5-methylphenyl)-N'-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N'-methylbutanediamide
SMILESCOCc1cc(CN(C)C(=O)CCC(=O)Nc2cc(C)ccc2F)[nH]n1
InChIInChI=1S/C18H23FN4O3/c1-12-4-5-15(19)16(8-12)20-17(24)6-7-18(25)23(2)10-13-9-14(11-26-3)22-21-13/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,20,24)(H,21,22)
InChIKeyPGZUNGKLRJETGM-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.38
Rot. Bonds8

About N-(2-fluoro-5-methylphenyl)-N'-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N'-methylbutanediamide

N-(2-fluoro-5-methylphenyl)-N'-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N'-methylbutanediamide (PubChem CID 46987933) has the molecular formula C18H23FN4O3 and a molecular weight of 362.41 g/mol. Its IUPAC name is N-(2-fluoro-5-methylphenyl)-N'-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N'-methylbutanediamide.

Molecular Properties

Compound NameN-(2-fluoro-5-methylphenyl)-N'-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N'-methylbutanediamide
PubChem CID46987933
Molecular FormulaC18H23FN4O3
Molecular Weight362.41 g/mol
Exact Mass362.18
IUPAC NameN-(2-fluoro-5-methylphenyl)-N'-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N'-methylbutanediamide
SMILESCOCc1cc(CN(C)C(=O)CCC(=O)Nc2cc(C)ccc2F)[nH]n1
InChIInChI=1S/C18H23FN4O3/c1-12-4-5-15(19)16(8-12)20-17(24)6-7-18(25)23(2)10-13-9-14(11-26-3)22-21-13/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,20,24)(H,21,22)
InChIKeyPGZUNGKLRJETGM-UHFFFAOYSA-N
XLogP2.38
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 145969657
1-[(2-fluorophenyl)methyl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-6-oxopiperidine-3-carboxamide
CID 24819296
N-[(5-Cyclopropyl-1H-pyrazol-3-YL)methyl]-N'-(2-fluoro-5-methylphenyl)-N-methylsuccinamide
CID 46994246
2-(1-benzyl-3-oxo-2-piperazinyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide
CID 56890166
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide
CID 46991651
1-(2-fluorophenyl)-N-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl]propan-2-amine
CID 50962921
(2S)-1-(2-fluorophenyl)-N-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl]propan-2-amine
CID 95127174
1-[4-[3-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]propyl]piperazin-1-yl]ethanone
CID 67991960
(3R)-1-[(2-fluorophenyl)methyl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-6-oxopiperidine-3-carboxamide
CID 26871418
(3S)-1-[(2-fluorophenyl)methyl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-6-oxopiperidine-3-carboxamide
CID 26871419
1-[2-(3-fluorophenyl)ethyl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide
CID 45933093
2-fluoro-N-[3-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylamino]-3-oxopropyl]benzamide
CID 46994664

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-methylphenyl)-N'-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N'-methylbutanediamide?
The IUPAC name of N-(2-fluoro-5-methylphenyl)-N'-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N'-methylbutanediamide (CID 46987933) is N-(2-fluoro-5-methylphenyl)-N'-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N'-methylbutanediamide.
What is the SMILES notation for N-(2-fluoro-5-methylphenyl)-N'-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N'-methylbutanediamide?
The canonical SMILES for N-(2-fluoro-5-methylphenyl)-N'-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N'-methylbutanediamide is COCc1cc(CN(C)C(=O)CCC(=O)Nc2cc(C)ccc2F)[nH]n1.
What is the InChIKey of N-(2-fluoro-5-methylphenyl)-N'-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N'-methylbutanediamide?
The InChIKey is PGZUNGKLRJETGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3/c1-12-4-5-15(19)16(8-12)20-17(24)6-7-18(25)23(2)10-13-9-14(11-26-3)22-21-13/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,20,24)(H,21,22).
What are the key properties of N-(2-fluoro-5-methylphenyl)-N'-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N'-methylbutanediamide?
N-(2-fluoro-5-methylphenyl)-N'-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N'-methylbutanediamide has a molecular weight of 362.41 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-5-methylphenyl)-N'-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N'-methylbutanediamide is sourced from PubChem (CID 46987933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).