benzaldehyde;1-(2-chlorophenyl)-5-[(3-methoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole

C25H20ClF3N2O3 — CID 143695452

IUPACbenzaldehyde;1-(2-chlorophenyl)-5-[(3-methoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole
SMILESCOc1cccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)c1.O=Cc1ccccc1
InChIInChI=1S/C18H14ClF3N2O2.C7H6O/c1-25-13-5-4-6-14(10-13)26-11-12-9-17(18(20,21)22)23-24(12)16-8-3-2-7-15(16)19;8-6-7-4-2-1-3-5-7/h2-10H,11H2,1H3;1-6H
InChIKeyQRELQMLSHTVJTN-UHFFFAOYSA-N
MW488.89 g/mol
LogP6.63
Rot. Bonds6

About benzaldehyde;1-(2-chlorophenyl)-5-[(3-methoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole

benzaldehyde;1-(2-chlorophenyl)-5-[(3-methoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 143695452) has the molecular formula C25H20ClF3N2O3 and a molecular weight of 488.89 g/mol. Its IUPAC name is benzaldehyde;1-(2-chlorophenyl)-5-[(3-methoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Namebenzaldehyde;1-(2-chlorophenyl)-5-[(3-methoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole
PubChem CID143695452
Molecular FormulaC25H20ClF3N2O3
Molecular Weight488.89 g/mol
Exact Mass488.11
IUPAC Namebenzaldehyde;1-(2-chlorophenyl)-5-[(3-methoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole
SMILESCOc1cccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)c1.O=Cc1ccccc1
InChIInChI=1S/C18H14ClF3N2O2.C7H6O/c1-25-13-5-4-6-14(10-13)26-11-12-9-17(18(20,21)22)23-24(12)16-8-3-2-7-15(16)19;8-6-7-4-2-1-3-5-7/h2-10H,11H2,1H3;1-6H
InChIKeyQRELQMLSHTVJTN-UHFFFAOYSA-N
XLogP6.63
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.89
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]ethanone
CID 59240080
[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]carbamic acid
CID 68553865
1-(2-chlorophenyl)-5-(9H-fluoren-2-yloxymethyl)-3-(trifluoromethyl)pyrazole
CID 141219583
5-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-2-methyl-1,3-benzothiazole
CID 59240050
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 59240395
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(3-methoxyphenyl)methyl]acetamide
CID 57458282
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate
CID 159209652
1-(2-chlorophenyl)-5-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazole
CID 59632580
1-(2,6-dichlorophenyl)-5-[[4-(4-ethoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 59240292
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(5-methoxy-2-methylphenyl)acetamide
CID 57458246
1-(2-chlorophenyl)-5-[[4-(2-propan-2-yloxyphenyl)-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 87669041
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 59632302

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;1-(2-chlorophenyl)-5-[(3-methoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of benzaldehyde;1-(2-chlorophenyl)-5-[(3-methoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole (CID 143695452) is benzaldehyde;1-(2-chlorophenyl)-5-[(3-methoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for benzaldehyde;1-(2-chlorophenyl)-5-[(3-methoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for benzaldehyde;1-(2-chlorophenyl)-5-[(3-methoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole is COc1cccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)c1.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;1-(2-chlorophenyl)-5-[(3-methoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is QRELQMLSHTVJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2.C7H6O/c1-25-13-5-4-6-14(10-13)26-11-12-9-17(18(20,21)22)23-24(12)16-8-3-2-7-15(16)19;8-6-7-4-2-1-3-5-7/h2-10H,11H2,1H3;1-6H.
What are the key properties of benzaldehyde;1-(2-chlorophenyl)-5-[(3-methoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole?
benzaldehyde;1-(2-chlorophenyl)-5-[(3-methoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 488.89 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;1-(2-chlorophenyl)-5-[(3-methoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 143695452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).