5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde;6-methyl-3H-azepine

C18H17ClF3N3O2 — CID 142854270

IUPAC5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde;6-methyl-3H-azepine
SMILESCC1=CN=CCC=C1.O=CN1N=C(C(F)(F)F)CC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClF3N2O2.C7H9N/c12-8-3-1-7(2-4-8)10(19)5-9(11(13,14)15)16-17(10)6-18;1-7-4-2-3-5-8-6-7/h1-4,6,19H,5H2;2,4-6H,3H2,1H3
InChIKeyMENOKFJWXOBCMU-UHFFFAOYSA-N
MW399.80 g/mol
LogP4.19
Rot. Bonds2

About 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde;6-methyl-3H-azepine

5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde;6-methyl-3H-azepine (PubChem CID 142854270) has the molecular formula C18H17ClF3N3O2 and a molecular weight of 399.80 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde;6-methyl-3H-azepine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde;6-methyl-3H-azepine
PubChem CID142854270
Molecular FormulaC18H17ClF3N3O2
Molecular Weight399.80 g/mol
Exact Mass399.10
IUPAC Name5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde;6-methyl-3H-azepine
SMILESCC1=CN=CCC=C1.O=CN1N=C(C(F)(F)F)CC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClF3N2O2.C7H9N/c12-8-3-1-7(2-4-8)10(19)5-9(11(13,14)15)16-17(10)6-18;1-7-4-2-3-5-8-6-7/h1-4,6,19H,5H2;2,4-6H,3H2,1H3
InChIKeyMENOKFJWXOBCMU-UHFFFAOYSA-N
XLogP4.19
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-2-pyrazolinecarbaldehyde
CID 3937927
methyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazole-1-carboxylate
CID 2933324
(5S)-5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
CID 671730
(5R)-5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
CID 671731
1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone
CID 1118361
1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone
CID 1118362
1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone
CID 3113635
ethyl 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carboxylate
CID 56695052
ethyl (5R)-5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 92260232
ethyl (5S)-5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 92260234
(E,2Z)-1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-ethylidene-3-fluoropent-3-en-1-one
CID 162579441
1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 171980912

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde;6-methyl-3H-azepine?
The IUPAC name of 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde;6-methyl-3H-azepine (CID 142854270) is 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde;6-methyl-3H-azepine.
What is the SMILES notation for 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde;6-methyl-3H-azepine?
The canonical SMILES for 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde;6-methyl-3H-azepine is CC1=CN=CCC=C1.O=CN1N=C(C(F)(F)F)CC1(O)c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde;6-methyl-3H-azepine?
The InChIKey is MENOKFJWXOBCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2O2.C7H9N/c12-8-3-1-7(2-4-8)10(19)5-9(11(13,14)15)16-17(10)6-18;1-7-4-2-3-5-8-6-7/h1-4,6,19H,5H2;2,4-6H,3H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde;6-methyl-3H-azepine?
5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde;6-methyl-3H-azepine has a molecular weight of 399.80 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde;6-methyl-3H-azepine is sourced from PubChem (CID 142854270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).