1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-(naphthalen-2-ylamino)pyrazole-4-carbaldehyde

C26H28N4OS — CID 166905188

IUPAC1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-(naphthalen-2-ylamino)pyrazole-4-carbaldehyde
SMILESCCSNc1ccc(-c2nn(C(C)(C)C)c(Nc3ccc4ccccc4c3)c2C=O)cc1
InChIInChI=1S/C26H28N4OS/c1-5-32-29-21-13-11-19(12-14-21)24-23(17-31)25(30(28-24)26(2,3)4)27-22-15-10-18-8-6-7-9-20(18)16-22/h6-17,27,29H,5H2,1-4H3
InChIKeyMKLMRNRPXMFOER-UHFFFAOYSA-N
MW444.60 g/mol
LogP7.09
Rot. Bonds7

About 1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-(naphthalen-2-ylamino)pyrazole-4-carbaldehyde

1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-(naphthalen-2-ylamino)pyrazole-4-carbaldehyde (PubChem CID 166905188) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-(naphthalen-2-ylamino)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-(naphthalen-2-ylamino)pyrazole-4-carbaldehyde
PubChem CID166905188
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC Name1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-(naphthalen-2-ylamino)pyrazole-4-carbaldehyde
SMILESCCSNc1ccc(-c2nn(C(C)(C)C)c(Nc3ccc4ccccc4c3)c2C=O)cc1
InChIInChI=1S/C26H28N4OS/c1-5-32-29-21-13-11-19(12-14-21)24-23(17-31)25(30(28-24)26(2,3)4)27-22-15-10-18-8-6-7-9-20(18)16-22/h6-17,27,29H,5H2,1-4H3
InChIKeyMKLMRNRPXMFOER-UHFFFAOYSA-N
XLogP7.09
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-(naphthalen-2-ylamino)pyrazole-4-carbaldehyde?
The IUPAC name of 1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-(naphthalen-2-ylamino)pyrazole-4-carbaldehyde (CID 166905188) is 1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-(naphthalen-2-ylamino)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-(naphthalen-2-ylamino)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-(naphthalen-2-ylamino)pyrazole-4-carbaldehyde is CCSNc1ccc(-c2nn(C(C)(C)C)c(Nc3ccc4ccccc4c3)c2C=O)cc1.
What is the InChIKey of 1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-(naphthalen-2-ylamino)pyrazole-4-carbaldehyde?
The InChIKey is MKLMRNRPXMFOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-5-32-29-21-13-11-19(12-14-21)24-23(17-31)25(30(28-24)26(2,3)4)27-22-15-10-18-8-6-7-9-20(18)16-22/h6-17,27,29H,5H2,1-4H3.
What are the key properties of 1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-(naphthalen-2-ylamino)pyrazole-4-carbaldehyde?
1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-(naphthalen-2-ylamino)pyrazole-4-carbaldehyde has a molecular weight of 444.60 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-(naphthalen-2-ylamino)pyrazole-4-carbaldehyde is sourced from PubChem (CID 166905188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).