3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone

C39H25Cl2F4N5O2 — CID 160778744

IUPAC3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone
SMILESCn1nc(-c2ccc(Cl)cc2)c(C(=O)c2cccnc2)c1-c1ccc(F)cc1F.Cn1nc(-c2ccc(Cl)cc2)c(C=O)c1-c1ccc(F)cc1F
InChIInChI=1S/C22H14ClF2N3O.C17H11ClF2N2O/c1-28-21(17-9-8-16(24)11-18(17)25)19(22(29)14-3-2-10-26-12-14)20(27-28)13-4-6-15(23)7-5-13;1-22-17(13-7-6-12(19)8-15(13)20)14(9-23)16(21-22)10-2-4-11(18)5-3-10/h2-12H,1H3;2-9H,1H3
InChIKeySAHISHZUWMYFET-UHFFFAOYSA-N
MW742.56 g/mol
LogP9.81
Rot. Bonds7

About 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone

3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone (PubChem CID 160778744) has the molecular formula C39H25Cl2F4N5O2 and a molecular weight of 742.56 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone
PubChem CID160778744
Molecular FormulaC39H25Cl2F4N5O2
Molecular Weight742.56 g/mol
Exact Mass741.13
IUPAC Name3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone
SMILESCn1nc(-c2ccc(Cl)cc2)c(C(=O)c2cccnc2)c1-c1ccc(F)cc1F.Cn1nc(-c2ccc(Cl)cc2)c(C=O)c1-c1ccc(F)cc1F
InChIInChI=1S/C22H14ClF2N3O.C17H11ClF2N2O/c1-28-21(17-9-8-16(24)11-18(17)25)19(22(29)14-3-2-10-26-12-14)20(27-28)13-4-6-15(23)7-5-13;1-22-17(13-7-6-12(19)8-15(13)20)14(9-23)16(21-22)10-2-4-11(18)5-3-10/h2-12H,1H3;2-9H,1H3
InChIKeySAHISHZUWMYFET-UHFFFAOYSA-N
XLogP9.81
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.56
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Chloro-4-pyridinyl)-2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]ethanone
CID 58034040
[3-(4-Chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone
CID 58538029
[1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-[5-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone
CID 58804038
3-(4-Chlorophenyl)-1-[3-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-en-1-one
CID 69862698
1-(4-Chlorophenyl)-3-[3-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-en-1-one
CID 69862700
3-(4-Chlorophenyl)-1-[1-(4-fluorophenyl)-3-pyridin-3-ylpyrazol-4-yl]prop-2-en-1-one
CID 69864868
1-(4-Chlorophenyl)-3-[1-(4-fluorophenyl)-3-pyridin-3-ylpyrazol-4-yl]prop-2-en-1-one
CID 69864869
1-[1-(4-Chlorophenyl)-3-pyridin-3-ylpyrazol-4-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 69866942
1-[1-(4-Chlorophenyl)-3-pyridin-3-ylpyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 69867884
3-(2-chlorophenyl)-1-(2-fluoro-5-methylpyridin-4-yl)-1H-pyrazole-4-carbaldehyde
CID 86688651
2-[5-[1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-4-(2-chlorophenyl)triazol-1-yl]acetaldehyde
CID 87716287
1-[2-[(4-Chlorophenyl)methyl]-5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]pyrrol-1-yl]-2-phenylethanone
CID 91100504

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone?
The IUPAC name of 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone (CID 160778744) is 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone?
The canonical SMILES for 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone is Cn1nc(-c2ccc(Cl)cc2)c(C(=O)c2cccnc2)c1-c1ccc(F)cc1F.Cn1nc(-c2ccc(Cl)cc2)c(C=O)c1-c1ccc(F)cc1F.
What is the InChIKey of 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone?
The InChIKey is SAHISHZUWMYFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2N3O.C17H11ClF2N2O/c1-28-21(17-9-8-16(24)11-18(17)25)19(22(29)14-3-2-10-26-12-14)20(27-28)13-4-6-15(23)7-5-13;1-22-17(13-7-6-12(19)8-15(13)20)14(9-23)16(21-22)10-2-4-11(18)5-3-10/h2-12H,1H3;2-9H,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone?
3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone has a molecular weight of 742.56 g/mol, XLogP of 9.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 160778744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).