1-[5-(3-ethoxyphenyl)-2-pentan-3-ylphenyl]-3-methylpyrazole

C23H28N2O — CID 126760428

IUPAC1-[5-(3-ethoxyphenyl)-2-pentan-3-ylphenyl]-3-methylpyrazole
SMILESCCOc1cccc(-c2ccc(C(CC)CC)c(-n3ccc(C)n3)c2)c1
InChIInChI=1S/C23H28N2O/c1-5-18(6-2)22-12-11-20(16-23(22)25-14-13-17(4)24-25)19-9-8-10-21(15-19)26-7-3/h8-16,18H,5-7H2,1-4H3
InChIKeyCHQCDMHCDCYMKN-UHFFFAOYSA-N
MW348.49 g/mol
LogP6.15
Rot. Bonds7

About 1-[5-(3-ethoxyphenyl)-2-pentan-3-ylphenyl]-3-methylpyrazole

1-[5-(3-ethoxyphenyl)-2-pentan-3-ylphenyl]-3-methylpyrazole (PubChem CID 126760428) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[5-(3-ethoxyphenyl)-2-pentan-3-ylphenyl]-3-methylpyrazole.

Molecular Properties

Compound Name1-[5-(3-ethoxyphenyl)-2-pentan-3-ylphenyl]-3-methylpyrazole
PubChem CID126760428
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name1-[5-(3-ethoxyphenyl)-2-pentan-3-ylphenyl]-3-methylpyrazole
SMILESCCOc1cccc(-c2ccc(C(CC)CC)c(-n3ccc(C)n3)c2)c1
InChIInChI=1S/C23H28N2O/c1-5-18(6-2)22-12-11-20(16-23(22)25-14-13-17(4)24-25)19-9-8-10-21(15-19)26-7-3/h8-16,18H,5-7H2,1-4H3
InChIKeyCHQCDMHCDCYMKN-UHFFFAOYSA-N
XLogP6.15
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-diethoxyphenyl)-3-methylpyrazole
CID 118271097
4-(3-ethoxyphenyl)-N,N-diethylaniline
CID 11231008
4-chloro-2-(3-ethoxyphenyl)-6-methylpyrimidine
CID 43557478
1-tert-butyl-3-(3-ethoxyphenyl)pyrazole
CID 174113162
3-deuterio-5-(3-ethoxyphenyl)-1-ethylpyrazole
CID 175709832
4-(3-ethoxyphenyl)-1H-pyridazin-6-one
CID 106519861
1-(3-chloropropoxy)-3-(4-ethoxyphenyl)benzene
CID 39396726
[2-(3-ethoxyphenyl)-4,6-dimethylpyrimidin-5-yl]methanamine
CID 62746307
4-(3-ethoxyphenyl)imidazole-1,5-diamine
CID 62482761
2-[3-(3-ethoxyphenyl)-1,2,4-triazol-1-yl]pyridine
CID 166328958
5-[3-(3-ethoxyphenyl)-5-methylphenyl]-1H-1,2,4-triazole
CID 57158106
8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[3-(trifluoromethoxy)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 146190756

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-ethoxyphenyl)-2-pentan-3-ylphenyl]-3-methylpyrazole?
The IUPAC name of 1-[5-(3-ethoxyphenyl)-2-pentan-3-ylphenyl]-3-methylpyrazole (CID 126760428) is 1-[5-(3-ethoxyphenyl)-2-pentan-3-ylphenyl]-3-methylpyrazole.
What is the SMILES notation for 1-[5-(3-ethoxyphenyl)-2-pentan-3-ylphenyl]-3-methylpyrazole?
The canonical SMILES for 1-[5-(3-ethoxyphenyl)-2-pentan-3-ylphenyl]-3-methylpyrazole is CCOc1cccc(-c2ccc(C(CC)CC)c(-n3ccc(C)n3)c2)c1.
What is the InChIKey of 1-[5-(3-ethoxyphenyl)-2-pentan-3-ylphenyl]-3-methylpyrazole?
The InChIKey is CHQCDMHCDCYMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c1-5-18(6-2)22-12-11-20(16-23(22)25-14-13-17(4)24-25)19-9-8-10-21(15-19)26-7-3/h8-16,18H,5-7H2,1-4H3.
What are the key properties of 1-[5-(3-ethoxyphenyl)-2-pentan-3-ylphenyl]-3-methylpyrazole?
1-[5-(3-ethoxyphenyl)-2-pentan-3-ylphenyl]-3-methylpyrazole has a molecular weight of 348.49 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-ethoxyphenyl)-2-pentan-3-ylphenyl]-3-methylpyrazole is sourced from PubChem (CID 126760428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).