5-(3,5-dichlorophenyl)sulfanyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrazole-4-carbaldehyde

C25H20Cl2N2O5S — CID 174394240

IUPAC5-(3,5-dichlorophenyl)sulfanyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrazole-4-carbaldehyde
SMILESCC1(C(=O)O)C=C(Sc2cc(Cl)cc(Cl)c2)C=C(C(=O)O)C1.O=Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H12Cl2O4S.C10H8N2O/c1-15(14(20)21)6-8(13(18)19)2-12(7-15)22-11-4-9(16)3-10(17)5-11;13-8-9-6-11-12(7-9)10-4-2-1-3-5-10/h2-5,7H,6H2,1H3,(H,18,19)(H,20,21);1-8H
InChIKeyNAUSAZBCROBKSV-UHFFFAOYSA-N
MW531.42 g/mol
LogP6.16
Rot. Bonds6

About 5-(3,5-dichlorophenyl)sulfanyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrazole-4-carbaldehyde

5-(3,5-dichlorophenyl)sulfanyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrazole-4-carbaldehyde (PubChem CID 174394240) has the molecular formula C25H20Cl2N2O5S and a molecular weight of 531.42 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)sulfanyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)sulfanyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrazole-4-carbaldehyde
PubChem CID174394240
Molecular FormulaC25H20Cl2N2O5S
Molecular Weight531.42 g/mol
Exact Mass530.05
IUPAC Name5-(3,5-dichlorophenyl)sulfanyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrazole-4-carbaldehyde
SMILESCC1(C(=O)O)C=C(Sc2cc(Cl)cc(Cl)c2)C=C(C(=O)O)C1.O=Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H12Cl2O4S.C10H8N2O/c1-15(14(20)21)6-8(13(18)19)2-12(7-15)22-11-4-9(16)3-10(17)5-11;13-8-9-6-11-12(7-9)10-4-2-1-3-5-10/h2-5,7H,6H2,1H3,(H,18,19)(H,20,21);1-8H
InChIKeyNAUSAZBCROBKSV-UHFFFAOYSA-N
XLogP6.16
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.42
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334323
5-(3-iodophenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150214392
1-phenylpyrazole-4-carbonyl iodide
CID 130257311
4-(4-chloropyrazol-1-yl)benzaldehyde
CID 61034878
5-cyclopropyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
CID 174615181
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 24654413
5-(2,6-dimethoxyphenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174685471
3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 169482421
(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 170877893
2,5-dichloro-N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 8980280
3,4-dimethoxy-5-(1-phenylpyrazol-4-yl)benzaldehyde
CID 82039924
1-(1-phenylazetidin-3-yl)pyrazole-4-carbaldehyde
CID 139535553

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)sulfanyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 5-(3,5-dichlorophenyl)sulfanyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrazole-4-carbaldehyde (CID 174394240) is 5-(3,5-dichlorophenyl)sulfanyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(3,5-dichlorophenyl)sulfanyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-(3,5-dichlorophenyl)sulfanyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrazole-4-carbaldehyde is CC1(C(=O)O)C=C(Sc2cc(Cl)cc(Cl)c2)C=C(C(=O)O)C1.O=Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of 5-(3,5-dichlorophenyl)sulfanyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrazole-4-carbaldehyde?
The InChIKey is NAUSAZBCROBKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O4S.C10H8N2O/c1-15(14(20)21)6-8(13(18)19)2-12(7-15)22-11-4-9(16)3-10(17)5-11;13-8-9-6-11-12(7-9)10-4-2-1-3-5-10/h2-5,7H,6H2,1H3,(H,18,19)(H,20,21);1-8H.
What are the key properties of 5-(3,5-dichlorophenyl)sulfanyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrazole-4-carbaldehyde?
5-(3,5-dichlorophenyl)sulfanyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrazole-4-carbaldehyde has a molecular weight of 531.42 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)sulfanyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 174394240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).