2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-pentoxyphenyl)-4,5-dihydro-1,3-oxazole

C20H26ClN3O2 — CID 56965178

IUPAC2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-pentoxyphenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCOc1ccc(C2COC(c3c(Cl)c(CC)nn3C)=N2)cc1
InChIInChI=1S/C20H26ClN3O2/c1-4-6-7-12-25-15-10-8-14(9-11-15)17-13-26-20(22-17)19-18(21)16(5-2)23-24(19)3/h8-11,17H,4-7,12-13H2,1-3H3
InChIKeyRNQAXBCQIRPXLJ-UHFFFAOYSA-N
MW375.90 g/mol
LogP4.72
Rot. Bonds8

About 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-pentoxyphenyl)-4,5-dihydro-1,3-oxazole

2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-pentoxyphenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 56965178) has the molecular formula C20H26ClN3O2 and a molecular weight of 375.90 g/mol. Its IUPAC name is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-pentoxyphenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-pentoxyphenyl)-4,5-dihydro-1,3-oxazole
PubChem CID56965178
Molecular FormulaC20H26ClN3O2
Molecular Weight375.90 g/mol
Exact Mass375.17
IUPAC Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-pentoxyphenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCOc1ccc(C2COC(c3c(Cl)c(CC)nn3C)=N2)cc1
InChIInChI=1S/C20H26ClN3O2/c1-4-6-7-12-25-15-10-8-14(9-11-15)17-13-26-20(22-17)19-18(21)16(5-2)23-24(19)3/h8-11,17H,4-7,12-13H2,1-3H3
InChIKeyRNQAXBCQIRPXLJ-UHFFFAOYSA-N
XLogP4.72
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Butoxy-phenyl)-1-methyl-1H-pyrazole
CID 11195591
N-methyl-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}tetrahydro-3-furanamine
CID 16190189
4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45165675
N-(2-methoxyethyl)-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-propanamine
CID 23724051
1-(4-Chlorophenyl)-2-[5-(hydroxymethyl)-3-(4-methoxyphenyl)pyrazol-1-yl]ethanol
CID 50908377
(Z)-N-[[4-chloro-5-(4-chlorophenyl)-2-methylpyrazol-3-yl]methoxy]-1-[1,3-dimethyl-5-(4-methylphenoxy)pyrazol-4-yl]methanimine
CID 145979654
(Z)-N-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methoxy]-1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine
CID 145980585
(Z)-N-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methoxy]-1-[1,3-dimethyl-5-(4-methylphenoxy)pyrazol-4-yl]methanimine
CID 145988669
4-[6-(2-Chloro-4-methoxy-phenoxy)hexyl]-1-ethyl-3,5-dimethyl-pyrazole
CID 6482603
4-[6-(2-Chloro-4-methoxy-phenoxy)hexyl]-3,5-dimethyl-1-propyl-pyrazole
CID 6482604
2-Chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-benzonitrile
CID 10267967
3-(4-Butoxyphenyl)-1-methylpyrazole
CID 11229979

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-pentoxyphenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-pentoxyphenyl)-4,5-dihydro-1,3-oxazole (CID 56965178) is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-pentoxyphenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-pentoxyphenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-pentoxyphenyl)-4,5-dihydro-1,3-oxazole is CCCCCOc1ccc(C2COC(c3c(Cl)c(CC)nn3C)=N2)cc1.
What is the InChIKey of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-pentoxyphenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is RNQAXBCQIRPXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2/c1-4-6-7-12-25-15-10-8-14(9-11-15)17-13-26-20(22-17)19-18(21)16(5-2)23-24(19)3/h8-11,17H,4-7,12-13H2,1-3H3.
What are the key properties of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-pentoxyphenyl)-4,5-dihydro-1,3-oxazole?
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-pentoxyphenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 375.90 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(4-pentoxyphenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 56965178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).